tert-butyl N-[6-(2-amino-5-fluoroanilino)-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-chloro-6-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-2-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(2,6-dichloropyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-(5-fluoro-2-nitroanilino)-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,6-dichloropyrimidin-4-amine;5-fluoro-2-nitroaniline;4-methylaniline;molecular hydrogen;1,1,1-triethoxypropane

C167H212Cl7F12N33O36 — CID 157292087

IUPACtert-butyl N-[6-(2-amino-5-fluoroanilino)-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-chloro-6-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-2-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(2,6-dichloropyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-(5-fluoro-2-nitroanilino)-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,6-dichloropyrimidin-4-amine;5-fluoro-2-nitroaniline;4-methylaniline;molecular hydrogen;1,1,1-triethoxypropane
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(Cl)nc(Cl)n1.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(Cl)nc(Nc2ccc(C(F)(F)F)cc2)n1.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(Nc2cc(F)ccc2N)nc(Nc2ccc(C(F)(F)F)cc2)n1.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(Nc2cc(F)ccc2[N+](=O)[O-])nc(Nc2ccc(C(F)(F)F)cc2)n1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCOC(CC)(OCC)OCC.Cc1ccc(N)cc1.Cc1ccc(Nc2cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)n2)cc1.Cc1ccc(Nc2nc(Cl)cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n2)cc1.Nc1cc(Cl)nc(Cl)n1.Nc1cc(F)ccc1[N+](=O)[O-].[H][H]
InChIInChI=1S/C27H28F4N6O6.C27H30F4N6O4.C21H24ClF3N4O4.2C21H27ClN4O4.C14H19Cl2N3O4.C10H18O5.C9H20O3.C7H9N.C6H5FN2O2.C4H3Cl2N3.H2/c1-25(2,3)42-23(38)36(24(39)43-26(4,5)6)21-14-20(33-18-13-16(28)9-12-19(18)37(40)41)34-22(35-21)32-17-10-7-15(8-11-17)27(29,30)31;1-25(2,3)40-23(38)37(24(39)41-26(4,5)6)21-14-20(34-19-13-16(28)9-12-18(19)32)35-22(36-21)33-17-10-7-15(8-11-17)27(29,30)31;1-19(2,3)32-17(30)29(18(31)33-20(4,5)6)15-11-14(22)27-16(28-15)26-13-9-7-12(8-10-13)21(23,24)25;1-13-8-10-14(11-9-13)23-15-12-16(25-17(22)24-15)26(18(27)29-20(2,3)4)19(28)30-21(5,6)7;1-13-8-10-14(11-9-13)23-17-24-15(22)12-16(25-17)26(18(27)29-20(2,3)4)19(28)30-21(5,6)7;1-13(2,3)22-11(20)19(12(21)23-14(4,5)6)9-7-8(15)17-10(16)18-9;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-5-9(10-6-2,11-7-3)12-8-4;1-6-2-4-7(8)5-3-6;7-4-1-2-6(9(10)11)5(8)3-4;5-2-1-3(7)9-4(6)8-2;/h7-14H,1-6H3,(H2,32,33,34,35);7-14H,32H2,1-6H3,(H2,33,34,35,36);7-11H,1-6H3,(H,26,27,28);2*8-12H,1-7H3,(H,23,24,25);7H,1-6H3;1-6H3;5-8H2,1-4H3;2-5H,8H2,1H3;1-3H,8H2;1H,(H2,7,8,9);1H
InChIKeyBAXQRCIJLXHOIO-UHFFFAOYSA-N
MW3733.87 g/mol
LogP47.37
Rot. Bonds29

About tert-butyl N-[6-(2-amino-5-fluoroanilino)-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-chloro-6-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-2-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(2,6-dichloropyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-(5-fluoro-2-nitroanilino)-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,6-dichloropyrimidin-4-amine;5-fluoro-2-nitroaniline;4-methylaniline;molecular hydrogen;1,1,1-triethoxypropane

tert-butyl N-[6-(2-amino-5-fluoroanilino)-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-chloro-6-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-2-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(2,6-dichloropyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-(5-fluoro-2-nitroanilino)-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,6-dichloropyrimidin-4-amine;5-fluoro-2-nitroaniline;4-methylaniline;molecular hydrogen;1,1,1-triethoxypropane (PubChem CID 157292087) has the molecular formula C167H212Cl7F12N33O36 and a molecular weight of 3733.87 g/mol. Its IUPAC name is tert-butyl N-[6-(2-amino-5-fluoroanilino)-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-chloro-6-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-2-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(2,6-dichloropyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-(5-fluoro-2-nitroanilino)-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,6-dichloropyrimidin-4-amine;5-fluoro-2-nitroaniline;4-methylaniline;molecular hydrogen;1,1,1-triethoxypropane.

Molecular Properties

Compound Nametert-butyl N-[6-(2-amino-5-fluoroanilino)-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-chloro-6-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-2-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(2,6-dichloropyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-(5-fluoro-2-nitroanilino)-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,6-dichloropyrimidin-4-amine;5-fluoro-2-nitroaniline;4-methylaniline;molecular hydrogen;1,1,1-triethoxypropane
PubChem CID157292087
Molecular FormulaC167H212Cl7F12N33O36
Molecular Weight3733.87 g/mol
Exact Mass3728.34
IUPAC Nametert-butyl N-[6-(2-amino-5-fluoroanilino)-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-chloro-6-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-2-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(2,6-dichloropyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-(5-fluoro-2-nitroanilino)-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,6-dichloropyrimidin-4-amine;5-fluoro-2-nitroaniline;4-methylaniline;molecular hydrogen;1,1,1-triethoxypropane
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(Cl)nc(Cl)n1.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(Cl)nc(Nc2ccc(C(F)(F)F)cc2)n1.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(Nc2cc(F)ccc2N)nc(Nc2ccc(C(F)(F)F)cc2)n1.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(Nc2cc(F)ccc2[N+](=O)[O-])nc(Nc2ccc(C(F)(F)F)cc2)n1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCOC(CC)(OCC)OCC.Cc1ccc(N)cc1.Cc1ccc(Nc2cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)n2)cc1.Cc1ccc(Nc2nc(Cl)cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n2)cc1.Nc1cc(Cl)nc(Cl)n1.Nc1cc(F)ccc1[N+](=O)[O-].[H][H]
InChIInChI=1S/C27H28F4N6O6.C27H30F4N6O4.C21H24ClF3N4O4.2C21H27ClN4O4.C14H19Cl2N3O4.C10H18O5.C9H20O3.C7H9N.C6H5FN2O2.C4H3Cl2N3.H2/c1-25(2,3)42-23(38)36(24(39)43-26(4,5)6)21-14-20(33-18-13-16(28)9-12-19(18)37(40)41)34-22(35-21)32-17-10-7-15(8-11-17)27(29,30)31;1-25(2,3)40-23(38)37(24(39)41-26(4,5)6)21-14-20(34-19-13-16(28)9-12-18(19)32)35-22(36-21)33-17-10-7-15(8-11-17)27(29,30)31;1-19(2,3)32-17(30)29(18(31)33-20(4,5)6)15-11-14(22)27-16(28-15)26-13-9-7-12(8-10-13)21(23,24)25;1-13-8-10-14(11-9-13)23-15-12-16(25-17(22)24-15)26(18(27)29-20(2,3)4)19(28)30-21(5,6)7;1-13-8-10-14(11-9-13)23-17-24-15(22)12-16(25-17)26(18(27)29-20(2,3)4)19(28)30-21(5,6)7;1-13(2,3)22-11(20)19(12(21)23-14(4,5)6)9-7-8(15)17-10(16)18-9;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-5-9(10-6-2,11-7-3)12-8-4;1-6-2-4-7(8)5-3-6;7-4-1-2-6(9(10)11)5(8)3-4;5-2-1-3(7)9-4(6)8-2;/h7-14H,1-6H3,(H2,32,33,34,35);7-14H,32H2,1-6H3,(H2,33,34,35,36);7-11H,1-6H3,(H,26,27,28);2*8-12H,1-7H3,(H,23,24,25);7H,1-6H3;1-6H3;5-8H2,1-4H3;2-5H,8H2,1H3;1-3H,8H2;1H,(H2,7,8,9);1H
InChIKeyBAXQRCIJLXHOIO-UHFFFAOYSA-N
XLogP47.37
TPSA879.59 Ų
H-Bond Donors11
H-Bond Acceptors61
Rotatable Bonds29
Heavy Atoms255
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003733.87
LogP ≤ 547.37
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1061

Analyze tert-butyl N-[6-(2-amino-5-fluoroanilino)-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-chloro-6-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-2-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(2,6-dichloropyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-(5-fluoro-2-nitroanilino)-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,6-dichloropyrimidin-4-amine;5-fluoro-2-nitroaniline;4-methylaniline;molecular hydrogen;1,1,1-triethoxypropane with MolForge

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Related Compounds

tert-butyl N-[2-(2-amino-5-fluoroanilino)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-chloro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-(6-fluoro-2-methylbenzimidazol-1-yl)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-(5-fluoro-2-nitroanilino)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-2-nitroaniline;methane;molecular hydrogen;1,1,1-trimethoxypropane
CID 158450481
potassium;tert-butyl N-[2-chloro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(2,6-dichloropyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,6-dichloropyrimidin-4-amine;4-methylaniline;2-methylpropan-2-olate
CID 161877853
tert-butyl N-[2-(2-amino-5-fluoroanilino)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-chloro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-(6-fluoro-2-methylbenzimidazol-1-yl)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-(5-fluoro-2-nitroanilino)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-2-nitroaniline;molecular hydrogen;1,1,1-trimethoxypropane
CID 162035727
acetic acid;tert-butyl N-[6-(2-amino-3-fluoroanilino)-2-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-2-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethyl N-[2-[[6-amino-2-(4-methylanilino)pyrimidin-4-yl]amino]-6-fluorophenyl]ethanimidate;ethyl N-[2-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(4-methylanilino)pyrimidin-4-yl]amino]-6-fluorophenyl]ethanimidate;3-fluorobenzene-1,2-diamine;6-(4-fluoro-2-methylbenzimidazol-1-yl)-2-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 159596469

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-(2-amino-5-fluoroanilino)-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-chloro-6-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-2-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(2,6-dichloropyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-(5-fluoro-2-nitroanilino)-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,6-dichloropyrimidin-4-amine;5-fluoro-2-nitroaniline;4-methylaniline;molecular hydrogen;1,1,1-triethoxypropane?
The IUPAC name of tert-butyl N-[6-(2-amino-5-fluoroanilino)-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-chloro-6-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-2-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(2,6-dichloropyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-(5-fluoro-2-nitroanilino)-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,6-dichloropyrimidin-4-amine;5-fluoro-2-nitroaniline;4-methylaniline;molecular hydrogen;1,1,1-triethoxypropane (CID 157292087) is tert-butyl N-[6-(2-amino-5-fluoroanilino)-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-chloro-6-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-2-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(2,6-dichloropyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-(5-fluoro-2-nitroanilino)-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,6-dichloropyrimidin-4-amine;5-fluoro-2-nitroaniline;4-methylaniline;molecular hydrogen;1,1,1-triethoxypropane.
What is the SMILES notation for tert-butyl N-[6-(2-amino-5-fluoroanilino)-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-chloro-6-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-2-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(2,6-dichloropyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-(5-fluoro-2-nitroanilino)-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,6-dichloropyrimidin-4-amine;5-fluoro-2-nitroaniline;4-methylaniline;molecular hydrogen;1,1,1-triethoxypropane?
The canonical SMILES for tert-butyl N-[6-(2-amino-5-fluoroanilino)-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-chloro-6-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-2-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(2,6-dichloropyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-(5-fluoro-2-nitroanilino)-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,6-dichloropyrimidin-4-amine;5-fluoro-2-nitroaniline;4-methylaniline;molecular hydrogen;1,1,1-triethoxypropane is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(Cl)nc(Cl)n1.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(Cl)nc(Nc2ccc(C(F)(F)F)cc2)n1.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(Nc2cc(F)ccc2N)nc(Nc2ccc(C(F)(F)F)cc2)n1.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(Nc2cc(F)ccc2[N+](=O)[O-])nc(Nc2ccc(C(F)(F)F)cc2)n1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCOC(CC)(OCC)OCC.Cc1ccc(N)cc1.Cc1ccc(Nc2cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)n2)cc1.Cc1ccc(Nc2nc(Cl)cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n2)cc1.Nc1cc(Cl)nc(Cl)n1.Nc1cc(F)ccc1[N+](=O)[O-].[H][H].
What is the InChIKey of tert-butyl N-[6-(2-amino-5-fluoroanilino)-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-chloro-6-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-2-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(2,6-dichloropyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-(5-fluoro-2-nitroanilino)-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,6-dichloropyrimidin-4-amine;5-fluoro-2-nitroaniline;4-methylaniline;molecular hydrogen;1,1,1-triethoxypropane?
The InChIKey is BAXQRCIJLXHOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F4N6O6.C27H30F4N6O4.C21H24ClF3N4O4.2C21H27ClN4O4.C14H19Cl2N3O4.C10H18O5.C9H20O3.C7H9N.C6H5FN2O2.C4H3Cl2N3.H2/c1-25(2,3)42-23(38)36(24(39)43-26(4,5)6)21-14-20(33-18-13-16(28)9-12-19(18)37(40)41)34-22(35-21)32-17-10-7-15(8-11-17)27(29,30)31;1-25(2,3)40-23(38)37(24(39)41-26(4,5)6)21-14-20(34-19-13-16(28)9-12-18(19)32)35-22(36-21)33-17-10-7-15(8-11-17)27(29,30)31;1-19(2,3)32-17(30)29(18(31)33-20(4,5)6)15-11-14(22)27-16(28-15)26-13-9-7-12(8-10-13)21(23,24)25;1-13-8-10-14(11-9-13)23-15-12-16(25-17(22)24-15)26(18(27)29-20(2,3)4)19(28)30-21(5,6)7;1-13-8-10-14(11-9-13)23-17-24-15(22)12-16(25-17)26(18(27)29-20(2,3)4)19(28)30-21(5,6)7;1-13(2,3)22-11(20)19(12(21)23-14(4,5)6)9-7-8(15)17-10(16)18-9;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-5-9(10-6-2,11-7-3)12-8-4;1-6-2-4-7(8)5-3-6;7-4-1-2-6(9(10)11)5(8)3-4;5-2-1-3(7)9-4(6)8-2;/h7-14H,1-6H3,(H2,32,33,34,35);7-14H,32H2,1-6H3,(H2,33,34,35,36);7-11H,1-6H3,(H,26,27,28);2*8-12H,1-7H3,(H,23,24,25);7H,1-6H3;1-6H3;5-8H2,1-4H3;2-5H,8H2,1H3;1-3H,8H2;1H,(H2,7,8,9);1H.
What are the key properties of tert-butyl N-[6-(2-amino-5-fluoroanilino)-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-chloro-6-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-2-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(2,6-dichloropyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-(5-fluoro-2-nitroanilino)-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,6-dichloropyrimidin-4-amine;5-fluoro-2-nitroaniline;4-methylaniline;molecular hydrogen;1,1,1-triethoxypropane?
tert-butyl N-[6-(2-amino-5-fluoroanilino)-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-chloro-6-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-2-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(2,6-dichloropyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-(5-fluoro-2-nitroanilino)-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,6-dichloropyrimidin-4-amine;5-fluoro-2-nitroaniline;4-methylaniline;molecular hydrogen;1,1,1-triethoxypropane has a molecular weight of 3733.87 g/mol, XLogP of 47.37, 29 rotatable bonds, 11 hydrogen bond donors, and 61 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-(2-amino-5-fluoroanilino)-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-chloro-6-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-2-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(2,6-dichloropyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-(5-fluoro-2-nitroanilino)-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,6-dichloropyrimidin-4-amine;5-fluoro-2-nitroaniline;4-methylaniline;molecular hydrogen;1,1,1-triethoxypropane is sourced from PubChem (CID 157292087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).