6-[4-[3-(4-chloro-2,3,5-trimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine;6-[4-[3-(2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine;6-[4-[3-(3,4-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine;6-[4-[3-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine;6-[4-[3-(2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(3,4-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;2-ethoxy-6-[4-[3-(4-fluoro-2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;2-ethoxy-6-[4-[3-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;6-[4-[3-(2-fluoro-5-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine

C218H221ClF2N70O16S4 — CID 158451967

IUPAC6-[4-[3-(4-chloro-2,3,5-trimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine;6-[4-[3-(2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine;6-[4-[3-(3,4-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine;6-[4-[3-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine;6-[4-[3-(2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(3,4-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;2-ethoxy-6-[4-[3-(4-fluoro-2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;2-ethoxy-6-[4-[3-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;6-[4-[3-(2-fluoro-5-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine
SMILESCCOc1nc(N)cc(Oc2ccc(-c3nc(Nc4cc(C)c(Cl)c(C)c4C)n[nH]3)cc2)n1.CCOc1nc(N)cc(Oc2ccc(-c3nc(Nc4cc(C)cc(C)c4)n[nH]3)cc2)n1.CCOc1nc(N)cc(Oc2ccc(-c3nc(Nc4ccc(C)c(C)c4)n[nH]3)cc2)n1.CCOc1nc(N)cc(Oc2ccc(-c3nc(Nc4ccc(F)c(C)c4C)n[nH]3)cc2)n1.CCOc1nc(N)cc(Oc2ccc(-c3nc(Nc4cccc(C)c4C)n[nH]3)cc2)n1.CCOc1nc(N)cc(Oc2ccc(-c3nc(Nc4cccc5c4CCCC5)n[nH]3)cc2)n1.CSc1nc(N)cc(Oc2ccc(-c3nc(Nc4cc(C)cc(C)c4)n[nH]3)cc2)n1.CSc1nc(N)cc(Oc2ccc(-c3nc(Nc4cc(C)ccc4F)n[nH]3)cc2)n1.CSc1nc(N)cc(Oc2ccc(-c3nc(Nc4ccc(C)c(C)c4)n[nH]3)cc2)n1.CSc1nc(N)cc(Oc2ccc(-c3nc(Nc4cccc(C)c4C)n[nH]3)cc2)n1
InChIInChI=1S/C24H25N7O2.C23H24ClN7O2.C22H22FN7O2.3C22H23N7O2.3C21H21N7OS.C20H18FN7OS/c1-2-32-24-27-20(25)14-21(28-24)33-17-12-10-16(11-13-17)22-29-23(31-30-22)26-19-9-5-7-15-6-3-4-8-18(15)19;1-5-32-23-27-18(25)11-19(28-23)33-16-8-6-15(7-9-16)21-29-22(31-30-21)26-17-10-12(2)20(24)14(4)13(17)3;1-4-31-22-26-18(24)11-19(27-22)32-15-7-5-14(6-8-15)20-28-21(30-29-20)25-17-10-9-16(23)12(2)13(17)3;1-4-30-22-25-18(23)12-19(26-22)31-17-9-6-15(7-10-17)20-27-21(29-28-20)24-16-8-5-13(2)14(3)11-16;1-4-30-22-25-18(23)12-19(26-22)31-17-7-5-15(6-8-17)20-27-21(29-28-20)24-16-10-13(2)9-14(3)11-16;1-4-30-22-25-18(23)12-19(26-22)31-16-10-8-15(9-11-16)20-27-21(29-28-20)24-17-7-5-6-13(2)14(17)3;1-12-4-7-15(10-13(12)2)23-20-26-19(27-28-20)14-5-8-16(9-6-14)29-18-11-17(22)24-21(25-18)30-3;1-12-8-13(2)10-15(9-12)23-20-26-19(27-28-20)14-4-6-16(7-5-14)29-18-11-17(22)24-21(25-18)30-3;1-12-5-4-6-16(13(12)2)23-20-26-19(27-28-20)14-7-9-15(10-8-14)29-18-11-17(22)24-21(25-18)30-3;1-11-3-8-14(21)15(9-11)23-19-26-18(27-28-19)12-4-6-13(7-5-12)29-17-10-16(22)24-20(25-17)30-2/h5,7,9-14H,2-4,6,8H2,1H3,(H2,25,27,28)(H2,26,29,30,31);6-11H,5H2,1-4H3,(H2,25,27,28)(H2,26,29,30,31);5-11H,4H2,1-3H3,(H2,24,26,27)(H2,25,28,29,30);3*5-12H,4H2,1-3H3,(H2,23,25,26)(H2,24,27,28,29);3*4-11H,1-3H3,(H2,22,24,25)(H2,23,26,27,28);3-10H,1-2H3,(H2,22,24,25)(H2,23,26,27,28)
InChIKeyHECLIVUDYZLATL-UHFFFAOYSA-N
MW4279.36 g/mol
LogP46.44
Rot. Bonds66

About 6-[4-[3-(4-chloro-2,3,5-trimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine;6-[4-[3-(2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine;6-[4-[3-(3,4-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine;6-[4-[3-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine;6-[4-[3-(2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(3,4-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;2-ethoxy-6-[4-[3-(4-fluoro-2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;2-ethoxy-6-[4-[3-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;6-[4-[3-(2-fluoro-5-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine

6-[4-[3-(4-chloro-2,3,5-trimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine;6-[4-[3-(2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine;6-[4-[3-(3,4-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine;6-[4-[3-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine;6-[4-[3-(2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(3,4-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;2-ethoxy-6-[4-[3-(4-fluoro-2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;2-ethoxy-6-[4-[3-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;6-[4-[3-(2-fluoro-5-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine (PubChem CID 158451967) has the molecular formula C218H221ClF2N70O16S4 and a molecular weight of 4279.36 g/mol. Its IUPAC name is 6-[4-[3-(4-chloro-2,3,5-trimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine;6-[4-[3-(2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine;6-[4-[3-(3,4-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine;6-[4-[3-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine;6-[4-[3-(2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(3,4-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;2-ethoxy-6-[4-[3-(4-fluoro-2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;2-ethoxy-6-[4-[3-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;6-[4-[3-(2-fluoro-5-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-[3-(4-chloro-2,3,5-trimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine;6-[4-[3-(2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine;6-[4-[3-(3,4-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine;6-[4-[3-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine;6-[4-[3-(2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(3,4-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;2-ethoxy-6-[4-[3-(4-fluoro-2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;2-ethoxy-6-[4-[3-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;6-[4-[3-(2-fluoro-5-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine
PubChem CID158451967
Molecular FormulaC218H221ClF2N70O16S4
Molecular Weight4279.36 g/mol
Exact Mass4275.72
IUPAC Name6-[4-[3-(4-chloro-2,3,5-trimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine;6-[4-[3-(2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine;6-[4-[3-(3,4-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine;6-[4-[3-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine;6-[4-[3-(2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(3,4-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;2-ethoxy-6-[4-[3-(4-fluoro-2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;2-ethoxy-6-[4-[3-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;6-[4-[3-(2-fluoro-5-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine
SMILESCCOc1nc(N)cc(Oc2ccc(-c3nc(Nc4cc(C)c(Cl)c(C)c4C)n[nH]3)cc2)n1.CCOc1nc(N)cc(Oc2ccc(-c3nc(Nc4cc(C)cc(C)c4)n[nH]3)cc2)n1.CCOc1nc(N)cc(Oc2ccc(-c3nc(Nc4ccc(C)c(C)c4)n[nH]3)cc2)n1.CCOc1nc(N)cc(Oc2ccc(-c3nc(Nc4ccc(F)c(C)c4C)n[nH]3)cc2)n1.CCOc1nc(N)cc(Oc2ccc(-c3nc(Nc4cccc(C)c4C)n[nH]3)cc2)n1.CCOc1nc(N)cc(Oc2ccc(-c3nc(Nc4cccc5c4CCCC5)n[nH]3)cc2)n1.CSc1nc(N)cc(Oc2ccc(-c3nc(Nc4cc(C)cc(C)c4)n[nH]3)cc2)n1.CSc1nc(N)cc(Oc2ccc(-c3nc(Nc4cc(C)ccc4F)n[nH]3)cc2)n1.CSc1nc(N)cc(Oc2ccc(-c3nc(Nc4ccc(C)c(C)c4)n[nH]3)cc2)n1.CSc1nc(N)cc(Oc2ccc(-c3nc(Nc4cccc(C)c4C)n[nH]3)cc2)n1
InChIInChI=1S/C24H25N7O2.C23H24ClN7O2.C22H22FN7O2.3C22H23N7O2.3C21H21N7OS.C20H18FN7OS/c1-2-32-24-27-20(25)14-21(28-24)33-17-12-10-16(11-13-17)22-29-23(31-30-22)26-19-9-5-7-15-6-3-4-8-18(15)19;1-5-32-23-27-18(25)11-19(28-23)33-16-8-6-15(7-9-16)21-29-22(31-30-21)26-17-10-12(2)20(24)14(4)13(17)3;1-4-31-22-26-18(24)11-19(27-22)32-15-7-5-14(6-8-15)20-28-21(30-29-20)25-17-10-9-16(23)12(2)13(17)3;1-4-30-22-25-18(23)12-19(26-22)31-17-9-6-15(7-10-17)20-27-21(29-28-20)24-16-8-5-13(2)14(3)11-16;1-4-30-22-25-18(23)12-19(26-22)31-17-7-5-15(6-8-17)20-27-21(29-28-20)24-16-10-13(2)9-14(3)11-16;1-4-30-22-25-18(23)12-19(26-22)31-16-10-8-15(9-11-16)20-27-21(29-28-20)24-17-7-5-6-13(2)14(17)3;1-12-4-7-15(10-13(12)2)23-20-26-19(27-28-20)14-5-8-16(9-6-14)29-18-11-17(22)24-21(25-18)30-3;1-12-8-13(2)10-15(9-12)23-20-26-19(27-28-20)14-4-6-16(7-5-14)29-18-11-17(22)24-21(25-18)30-3;1-12-5-4-6-16(13(12)2)23-20-26-19(27-28-20)14-7-9-15(10-8-14)29-18-11-17(22)24-21(25-18)30-3;1-11-3-8-14(21)15(9-11)23-19-26-18(27-28-19)12-4-6-13(7-5-12)29-17-10-16(22)24-20(25-17)30-2/h5,7,9-14H,2-4,6,8H2,1H3,(H2,25,27,28)(H2,26,29,30,31);6-11H,5H2,1-4H3,(H2,25,27,28)(H2,26,29,30,31);5-11H,4H2,1-3H3,(H2,24,26,27)(H2,25,28,29,30);3*5-12H,4H2,1-3H3,(H2,23,25,26)(H2,24,27,28,29);3*4-11H,1-3H3,(H2,22,24,25)(H2,23,26,27,28);3-10H,1-2H3,(H2,22,24,25)(H2,23,26,27,28)
InChIKeyHECLIVUDYZLATL-UHFFFAOYSA-N
XLogP46.44
TPSA1201.68 Ų
H-Bond Donors30
H-Bond Acceptors80
Rotatable Bonds66
Heavy Atoms311
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004279.36
LogP ≤ 546.44
H-Bond Donors ≤ 530
H-Bond Acceptors ≤ 1080

Analyze 6-[4-[3-(4-chloro-2,3,5-trimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine;6-[4-[3-(2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine;6-[4-[3-(3,4-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine;6-[4-[3-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine;6-[4-[3-(2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(3,4-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;2-ethoxy-6-[4-[3-(4-fluoro-2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;2-ethoxy-6-[4-[3-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;6-[4-[3-(2-fluoro-5-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(4-chloro-2,3,5-trimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine;6-[4-[3-(2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine;6-[4-[3-(3,4-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine;6-[4-[3-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine;6-[4-[3-(2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(3,4-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;2-ethoxy-6-[4-[3-(4-fluoro-2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;2-ethoxy-6-[4-[3-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;6-[4-[3-(2-fluoro-5-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine?
The IUPAC name of 6-[4-[3-(4-chloro-2,3,5-trimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine;6-[4-[3-(2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine;6-[4-[3-(3,4-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine;6-[4-[3-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine;6-[4-[3-(2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(3,4-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;2-ethoxy-6-[4-[3-(4-fluoro-2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;2-ethoxy-6-[4-[3-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;6-[4-[3-(2-fluoro-5-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine (CID 158451967) is 6-[4-[3-(4-chloro-2,3,5-trimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine;6-[4-[3-(2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine;6-[4-[3-(3,4-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine;6-[4-[3-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine;6-[4-[3-(2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(3,4-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;2-ethoxy-6-[4-[3-(4-fluoro-2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;2-ethoxy-6-[4-[3-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;6-[4-[3-(2-fluoro-5-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine.
What is the SMILES notation for 6-[4-[3-(4-chloro-2,3,5-trimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine;6-[4-[3-(2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine;6-[4-[3-(3,4-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine;6-[4-[3-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine;6-[4-[3-(2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(3,4-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;2-ethoxy-6-[4-[3-(4-fluoro-2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;2-ethoxy-6-[4-[3-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;6-[4-[3-(2-fluoro-5-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine?
The canonical SMILES for 6-[4-[3-(4-chloro-2,3,5-trimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine;6-[4-[3-(2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine;6-[4-[3-(3,4-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine;6-[4-[3-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine;6-[4-[3-(2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(3,4-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;2-ethoxy-6-[4-[3-(4-fluoro-2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;2-ethoxy-6-[4-[3-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;6-[4-[3-(2-fluoro-5-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine is CCOc1nc(N)cc(Oc2ccc(-c3nc(Nc4cc(C)c(Cl)c(C)c4C)n[nH]3)cc2)n1.CCOc1nc(N)cc(Oc2ccc(-c3nc(Nc4cc(C)cc(C)c4)n[nH]3)cc2)n1.CCOc1nc(N)cc(Oc2ccc(-c3nc(Nc4ccc(C)c(C)c4)n[nH]3)cc2)n1.CCOc1nc(N)cc(Oc2ccc(-c3nc(Nc4ccc(F)c(C)c4C)n[nH]3)cc2)n1.CCOc1nc(N)cc(Oc2ccc(-c3nc(Nc4cccc(C)c4C)n[nH]3)cc2)n1.CCOc1nc(N)cc(Oc2ccc(-c3nc(Nc4cccc5c4CCCC5)n[nH]3)cc2)n1.CSc1nc(N)cc(Oc2ccc(-c3nc(Nc4cc(C)cc(C)c4)n[nH]3)cc2)n1.CSc1nc(N)cc(Oc2ccc(-c3nc(Nc4cc(C)ccc4F)n[nH]3)cc2)n1.CSc1nc(N)cc(Oc2ccc(-c3nc(Nc4ccc(C)c(C)c4)n[nH]3)cc2)n1.CSc1nc(N)cc(Oc2ccc(-c3nc(Nc4cccc(C)c4C)n[nH]3)cc2)n1.
What is the InChIKey of 6-[4-[3-(4-chloro-2,3,5-trimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine;6-[4-[3-(2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine;6-[4-[3-(3,4-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine;6-[4-[3-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine;6-[4-[3-(2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(3,4-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;2-ethoxy-6-[4-[3-(4-fluoro-2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;2-ethoxy-6-[4-[3-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;6-[4-[3-(2-fluoro-5-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine?
The InChIKey is HECLIVUDYZLATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O2.C23H24ClN7O2.C22H22FN7O2.3C22H23N7O2.3C21H21N7OS.C20H18FN7OS/c1-2-32-24-27-20(25)14-21(28-24)33-17-12-10-16(11-13-17)22-29-23(31-30-22)26-19-9-5-7-15-6-3-4-8-18(15)19;1-5-32-23-27-18(25)11-19(28-23)33-16-8-6-15(7-9-16)21-29-22(31-30-21)26-17-10-12(2)20(24)14(4)13(17)3;1-4-31-22-26-18(24)11-19(27-22)32-15-7-5-14(6-8-15)20-28-21(30-29-20)25-17-10-9-16(23)12(2)13(17)3;1-4-30-22-25-18(23)12-19(26-22)31-17-9-6-15(7-10-17)20-27-21(29-28-20)24-16-8-5-13(2)14(3)11-16;1-4-30-22-25-18(23)12-19(26-22)31-17-7-5-15(6-8-17)20-27-21(29-28-20)24-16-10-13(2)9-14(3)11-16;1-4-30-22-25-18(23)12-19(26-22)31-16-10-8-15(9-11-16)20-27-21(29-28-20)24-17-7-5-6-13(2)14(17)3;1-12-4-7-15(10-13(12)2)23-20-26-19(27-28-20)14-5-8-16(9-6-14)29-18-11-17(22)24-21(25-18)30-3;1-12-8-13(2)10-15(9-12)23-20-26-19(27-28-20)14-4-6-16(7-5-14)29-18-11-17(22)24-21(25-18)30-3;1-12-5-4-6-16(13(12)2)23-20-26-19(27-28-20)14-7-9-15(10-8-14)29-18-11-17(22)24-21(25-18)30-3;1-11-3-8-14(21)15(9-11)23-19-26-18(27-28-19)12-4-6-13(7-5-12)29-17-10-16(22)24-20(25-17)30-2/h5,7,9-14H,2-4,6,8H2,1H3,(H2,25,27,28)(H2,26,29,30,31);6-11H,5H2,1-4H3,(H2,25,27,28)(H2,26,29,30,31);5-11H,4H2,1-3H3,(H2,24,26,27)(H2,25,28,29,30);3*5-12H,4H2,1-3H3,(H2,23,25,26)(H2,24,27,28,29);3*4-11H,1-3H3,(H2,22,24,25)(H2,23,26,27,28);3-10H,1-2H3,(H2,22,24,25)(H2,23,26,27,28).
What are the key properties of 6-[4-[3-(4-chloro-2,3,5-trimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine;6-[4-[3-(2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine;6-[4-[3-(3,4-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine;6-[4-[3-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine;6-[4-[3-(2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(3,4-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;2-ethoxy-6-[4-[3-(4-fluoro-2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;2-ethoxy-6-[4-[3-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;6-[4-[3-(2-fluoro-5-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine?
6-[4-[3-(4-chloro-2,3,5-trimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine;6-[4-[3-(2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine;6-[4-[3-(3,4-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine;6-[4-[3-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine;6-[4-[3-(2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(3,4-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;2-ethoxy-6-[4-[3-(4-fluoro-2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;2-ethoxy-6-[4-[3-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;6-[4-[3-(2-fluoro-5-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine has a molecular weight of 4279.36 g/mol, XLogP of 46.44, 66 rotatable bonds, 30 hydrogen bond donors, and 80 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(4-chloro-2,3,5-trimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine;6-[4-[3-(2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine;6-[4-[3-(3,4-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine;6-[4-[3-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine;6-[4-[3-(2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(3,4-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;2-ethoxy-6-[4-[3-(4-fluoro-2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;2-ethoxy-6-[4-[3-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;6-[4-[3-(2-fluoro-5-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 158451967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).