4-chloro-6-[difluoro-(2-fluoro-4-methoxyphenyl)methyl]pyrimidine;(6-chloropyrimidin-4-yl)-(2-fluoro-4-methoxyphenyl)methanone;2-[1-[6-[difluoro-(2-fluoro-4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine;5-fluoro-2-piperidin-4-yloxypyrimidin-4-amine

C54H49Cl2F9N14O6 — CID 162044534

IUPAC4-chloro-6-[difluoro-(2-fluoro-4-methoxyphenyl)methyl]pyrimidine;(6-chloropyrimidin-4-yl)-(2-fluoro-4-methoxyphenyl)methanone;2-[1-[6-[difluoro-(2-fluoro-4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine;5-fluoro-2-piperidin-4-yloxypyrimidin-4-amine
SMILESCOc1ccc(C(=O)c2cc(Cl)ncn2)c(F)c1.COc1ccc(C(F)(F)c2cc(Cl)ncn2)c(F)c1.COc1ccc(C(F)(F)c2cc(N3CCC(Oc4ncc(F)c(N)n4)CC3)ncn2)c(F)c1.Nc1nc(OC2CCNCC2)ncc1F
InChIInChI=1S/C21H20F4N6O2.C12H8ClF3N2O.C12H8ClFN2O2.C9H13FN4O/c1-32-13-2-3-14(15(22)8-13)21(24,25)17-9-18(29-11-28-17)31-6-4-12(5-7-31)33-20-27-10-16(23)19(26)30-20;1-19-7-2-3-8(9(14)4-7)12(15,16)10-5-11(13)18-6-17-10;1-18-7-2-3-8(9(14)4-7)12(17)10-5-11(13)16-6-15-10;10-7-5-13-9(14-8(7)11)15-6-1-3-12-4-2-6/h2-3,8-12H,4-7H2,1H3,(H2,26,27,30);2-6H,1H3;2-6H,1H3;5-6,12H,1-4H2,(H2,11,13,14)
InChIKeyYXSGYCVYHHPKCS-UHFFFAOYSA-N
MW1231.97 g/mol
LogP9.58
Rot. Bonds14

About 4-chloro-6-[difluoro-(2-fluoro-4-methoxyphenyl)methyl]pyrimidine;(6-chloropyrimidin-4-yl)-(2-fluoro-4-methoxyphenyl)methanone;2-[1-[6-[difluoro-(2-fluoro-4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine;5-fluoro-2-piperidin-4-yloxypyrimidin-4-amine

4-chloro-6-[difluoro-(2-fluoro-4-methoxyphenyl)methyl]pyrimidine;(6-chloropyrimidin-4-yl)-(2-fluoro-4-methoxyphenyl)methanone;2-[1-[6-[difluoro-(2-fluoro-4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine;5-fluoro-2-piperidin-4-yloxypyrimidin-4-amine (PubChem CID 162044534) has the molecular formula C54H49Cl2F9N14O6 and a molecular weight of 1231.97 g/mol. Its IUPAC name is 4-chloro-6-[difluoro-(2-fluoro-4-methoxyphenyl)methyl]pyrimidine;(6-chloropyrimidin-4-yl)-(2-fluoro-4-methoxyphenyl)methanone;2-[1-[6-[difluoro-(2-fluoro-4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine;5-fluoro-2-piperidin-4-yloxypyrimidin-4-amine.

Molecular Properties

Compound Name4-chloro-6-[difluoro-(2-fluoro-4-methoxyphenyl)methyl]pyrimidine;(6-chloropyrimidin-4-yl)-(2-fluoro-4-methoxyphenyl)methanone;2-[1-[6-[difluoro-(2-fluoro-4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine;5-fluoro-2-piperidin-4-yloxypyrimidin-4-amine
PubChem CID162044534
Molecular FormulaC54H49Cl2F9N14O6
Molecular Weight1231.97 g/mol
Exact Mass1230.32
IUPAC Name4-chloro-6-[difluoro-(2-fluoro-4-methoxyphenyl)methyl]pyrimidine;(6-chloropyrimidin-4-yl)-(2-fluoro-4-methoxyphenyl)methanone;2-[1-[6-[difluoro-(2-fluoro-4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine;5-fluoro-2-piperidin-4-yloxypyrimidin-4-amine
SMILESCOc1ccc(C(=O)c2cc(Cl)ncn2)c(F)c1.COc1ccc(C(F)(F)c2cc(Cl)ncn2)c(F)c1.COc1ccc(C(F)(F)c2cc(N3CCC(Oc4ncc(F)c(N)n4)CC3)ncn2)c(F)c1.Nc1nc(OC2CCNCC2)ncc1F
InChIInChI=1S/C21H20F4N6O2.C12H8ClF3N2O.C12H8ClFN2O2.C9H13FN4O/c1-32-13-2-3-14(15(22)8-13)21(24,25)17-9-18(29-11-28-17)31-6-4-12(5-7-31)33-20-27-10-16(23)19(26)30-20;1-19-7-2-3-8(9(14)4-7)12(15,16)10-5-11(13)18-6-17-10;1-18-7-2-3-8(9(14)4-7)12(17)10-5-11(13)16-6-15-10;10-7-5-13-9(14-8(7)11)15-6-1-3-12-4-2-6/h2-3,8-12H,4-7H2,1H3,(H2,26,27,30);2-6H,1H3;2-6H,1H3;5-6,12H,1-4H2,(H2,11,13,14)
InChIKeyYXSGYCVYHHPKCS-UHFFFAOYSA-N
XLogP9.58
TPSA259.43 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001231.97
LogP ≤ 59.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Analyze 4-chloro-6-[difluoro-(2-fluoro-4-methoxyphenyl)methyl]pyrimidine;(6-chloropyrimidin-4-yl)-(2-fluoro-4-methoxyphenyl)methanone;2-[1-[6-[difluoro-(2-fluoro-4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine;5-fluoro-2-piperidin-4-yloxypyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[difluoro-(2-fluoro-4-methoxyphenyl)methyl]pyrimidine;(6-chloropyrimidin-4-yl)-(2-fluoro-4-methoxyphenyl)methanone;2-[1-[6-[difluoro-(2-fluoro-4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine;5-fluoro-2-piperidin-4-yloxypyrimidin-4-amine?
The IUPAC name of 4-chloro-6-[difluoro-(2-fluoro-4-methoxyphenyl)methyl]pyrimidine;(6-chloropyrimidin-4-yl)-(2-fluoro-4-methoxyphenyl)methanone;2-[1-[6-[difluoro-(2-fluoro-4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine;5-fluoro-2-piperidin-4-yloxypyrimidin-4-amine (CID 162044534) is 4-chloro-6-[difluoro-(2-fluoro-4-methoxyphenyl)methyl]pyrimidine;(6-chloropyrimidin-4-yl)-(2-fluoro-4-methoxyphenyl)methanone;2-[1-[6-[difluoro-(2-fluoro-4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine;5-fluoro-2-piperidin-4-yloxypyrimidin-4-amine.
What is the SMILES notation for 4-chloro-6-[difluoro-(2-fluoro-4-methoxyphenyl)methyl]pyrimidine;(6-chloropyrimidin-4-yl)-(2-fluoro-4-methoxyphenyl)methanone;2-[1-[6-[difluoro-(2-fluoro-4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine;5-fluoro-2-piperidin-4-yloxypyrimidin-4-amine?
The canonical SMILES for 4-chloro-6-[difluoro-(2-fluoro-4-methoxyphenyl)methyl]pyrimidine;(6-chloropyrimidin-4-yl)-(2-fluoro-4-methoxyphenyl)methanone;2-[1-[6-[difluoro-(2-fluoro-4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine;5-fluoro-2-piperidin-4-yloxypyrimidin-4-amine is COc1ccc(C(=O)c2cc(Cl)ncn2)c(F)c1.COc1ccc(C(F)(F)c2cc(Cl)ncn2)c(F)c1.COc1ccc(C(F)(F)c2cc(N3CCC(Oc4ncc(F)c(N)n4)CC3)ncn2)c(F)c1.Nc1nc(OC2CCNCC2)ncc1F.
What is the InChIKey of 4-chloro-6-[difluoro-(2-fluoro-4-methoxyphenyl)methyl]pyrimidine;(6-chloropyrimidin-4-yl)-(2-fluoro-4-methoxyphenyl)methanone;2-[1-[6-[difluoro-(2-fluoro-4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine;5-fluoro-2-piperidin-4-yloxypyrimidin-4-amine?
The InChIKey is YXSGYCVYHHPKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N6O2.C12H8ClF3N2O.C12H8ClFN2O2.C9H13FN4O/c1-32-13-2-3-14(15(22)8-13)21(24,25)17-9-18(29-11-28-17)31-6-4-12(5-7-31)33-20-27-10-16(23)19(26)30-20;1-19-7-2-3-8(9(14)4-7)12(15,16)10-5-11(13)18-6-17-10;1-18-7-2-3-8(9(14)4-7)12(17)10-5-11(13)16-6-15-10;10-7-5-13-9(14-8(7)11)15-6-1-3-12-4-2-6/h2-3,8-12H,4-7H2,1H3,(H2,26,27,30);2-6H,1H3;2-6H,1H3;5-6,12H,1-4H2,(H2,11,13,14).
What are the key properties of 4-chloro-6-[difluoro-(2-fluoro-4-methoxyphenyl)methyl]pyrimidine;(6-chloropyrimidin-4-yl)-(2-fluoro-4-methoxyphenyl)methanone;2-[1-[6-[difluoro-(2-fluoro-4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine;5-fluoro-2-piperidin-4-yloxypyrimidin-4-amine?
4-chloro-6-[difluoro-(2-fluoro-4-methoxyphenyl)methyl]pyrimidine;(6-chloropyrimidin-4-yl)-(2-fluoro-4-methoxyphenyl)methanone;2-[1-[6-[difluoro-(2-fluoro-4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine;5-fluoro-2-piperidin-4-yloxypyrimidin-4-amine has a molecular weight of 1231.97 g/mol, XLogP of 9.58, 14 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[difluoro-(2-fluoro-4-methoxyphenyl)methyl]pyrimidine;(6-chloropyrimidin-4-yl)-(2-fluoro-4-methoxyphenyl)methanone;2-[1-[6-[difluoro-(2-fluoro-4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine;5-fluoro-2-piperidin-4-yloxypyrimidin-4-amine is sourced from PubChem (CID 162044534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).