6-chloro-4-N-(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;6-chloro-4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4-diamine;4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-phenylpyrimidine-2,4-diamine;4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine;N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-4-(trifluoromethyl)pyrimidin-2-amine

C103H70Cl4F7N25O4S — CID 159799401

About 6-chloro-4-N-(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;6-chloro-4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4-diamine;4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-phenylpyrimidine-2,4-diamine;4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine;N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-4-(trifluoromethyl)pyrimidin-2-amine

6-chloro-4-N-(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;6-chloro-4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4-diamine;4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-phenylpyrimidine-2,4-diamine;4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine;N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 159799401) has the molecular formula C103H70Cl4F7N25O4S and a molecular weight of 2028.73 g/mol. Its IUPAC name is 6-chloro-4-N-(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;6-chloro-4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4-diamine;4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-phenylpyrimidine-2,4-diamine;4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine;N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: 6-chloro-4-N-(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;6-chloro-4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4-diamine;4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-phenylpyrimidine-2,4-diamine;4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine;N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-4-(trifluoromethyl)pyrimidin-2-amine
• PubChem CID: 159799401
• Molecular Formula: C103H70Cl4F7N25O4S
• Molecular Weight: 2028.73 g/mol
• Exact Mass: 2025.44
• IUPAC Name: 6-chloro-4-N-(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;6-chloro-4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4-diamine;4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-phenylpyrimidine-2,4-diamine;4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine;N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-4-(trifluoromethyl)pyrimidin-2-amine
• SMILES: Fc1cc(Nc2nccc(C(F)(F)F)n2)ccc1Oc1cccc2cnccc12.Nc1nc(Cl)cc(Nc2cc(Cl)c(Sc3ccncc3)c(Cl)c2)n1.Nc1nc(Cl)cc(Nc2ccc(Oc3cccc4cnccc34)c(F)c2)n1.Nc1nc(Nc2ccc(Oc3cccc4cnccc34)c(F)c2)cc(-c2ccccc2)n1.Nc1nc(Nc2ccc(Oc3cccc4cnccc34)c(F)c2)cc(-c2cccnc2)n1
• InChI: InChI=1S/C25H18FN5O.C24H17FN6O.C20H12F4N4O.C19H13ClFN5O.C15H10Cl3N5S/c26-20-13-18(29-24-14-21(30-25(27)31-24)16-5-2-1-3-6-16)9-10-23(20)32-22-8-4-7-17-15-28-12-11-19(17)22;25-19-11-17(29-23-12-20(30-24(26)31-23)16-4-2-9-27-14-16)6-7-22(19)32-21-5-1-3-15-13-28-10-8-18(15)21;21-15-10-13(27-19-26-9-7-18(28-19)20(22,23)24)4-5-17(15)29-16-3-1-2-12-11-25-8-6-14(12)16;20-17-9-18(26-19(22)25-17)24-12-4-5-16(14(21)8-12)27-15-3-1-2-11-10-23-7-6-13(11)15;16-10-5-8(21-13-7-12(18)22-15(19)23-13)6-11(17)14(10)24-9-1-3-20-4-2-9/h1-15H,(H3,27,29,30,31);1-14H,(H3,26,29,30,31);1-11H,(H,26,27,28);1-10H,(H3,22,24,25,26);1-7H,(H3,19,21,22,23)
• InChIKey: NJPAVANZXDOOPO-UHFFFAOYSA-N
• XLogP: 27.26
• TPSA: 407.39 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 30
• Rotatable Bonds: 22
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2028.73
LogP ≤ 5	27.26
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;6-chloro-4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4-diamine;4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-phenylpyrimidine-2,4-diamine;4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine;N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-4-(trifluoromethyl)pyrimidin-2-amine?

The IUPAC name of 6-chloro-4-N-(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;6-chloro-4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4-diamine;4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-phenylpyrimidine-2,4-diamine;4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine;N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-4-(trifluoromethyl)pyrimidin-2-amine (CID 159799401) is 6-chloro-4-N-(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;6-chloro-4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4-diamine;4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-phenylpyrimidine-2,4-diamine;4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine;N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-4-(trifluoromethyl)pyrimidin-2-amine.

What is the SMILES notation for 6-chloro-4-N-(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;6-chloro-4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4-diamine;4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-phenylpyrimidine-2,4-diamine;4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine;N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-4-(trifluoromethyl)pyrimidin-2-amine?

The canonical SMILES for 6-chloro-4-N-(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;6-chloro-4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4-diamine;4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-phenylpyrimidine-2,4-diamine;4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine;N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-4-(trifluoromethyl)pyrimidin-2-amine is Fc1cc(Nc2nccc(C(F)(F)F)n2)ccc1Oc1cccc2cnccc12.Nc1nc(Cl)cc(Nc2cc(Cl)c(Sc3ccncc3)c(Cl)c2)n1.Nc1nc(Cl)cc(Nc2ccc(Oc3cccc4cnccc34)c(F)c2)n1.Nc1nc(Nc2ccc(Oc3cccc4cnccc34)c(F)c2)cc(-c2ccccc2)n1.Nc1nc(Nc2ccc(Oc3cccc4cnccc34)c(F)c2)cc(-c2cccnc2)n1.

What is the InChIKey of 6-chloro-4-N-(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;6-chloro-4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4-diamine;4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-phenylpyrimidine-2,4-diamine;4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine;N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-4-(trifluoromethyl)pyrimidin-2-amine?

The InChIKey is NJPAVANZXDOOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN5O.C24H17FN6O.C20H12F4N4O.C19H13ClFN5O.C15H10Cl3N5S/c26-20-13-18(29-24-14-21(30-25(27)31-24)16-5-2-1-3-6-16)9-10-23(20)32-22-8-4-7-17-15-28-12-11-19(17)22;25-19-11-17(29-23-12-20(30-24(26)31-23)16-4-2-9-27-14-16)6-7-22(19)32-21-5-1-3-15-13-28-10-8-18(15)21;21-15-10-13(27-19-26-9-7-18(28-19)20(22,23)24)4-5-17(15)29-16-3-1-2-12-11-25-8-6-14(12)16;20-17-9-18(26-19(22)25-17)24-12-4-5-16(14(21)8-12)27-15-3-1-2-11-10-23-7-6-13(11)15;16-10-5-8(21-13-7-12(18)22-15(19)23-13)6-11(17)14(10)24-9-1-3-20-4-2-9/h1-15H,(H3,27,29,30,31);1-14H,(H3,26,29,30,31);1-11H,(H,26,27,28);1-10H,(H3,22,24,25,26);1-7H,(H3,19,21,22,23).

What are the key properties of 6-chloro-4-N-(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;6-chloro-4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4-diamine;4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-phenylpyrimidine-2,4-diamine;4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine;N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-4-(trifluoromethyl)pyrimidin-2-amine?

6-chloro-4-N-(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;6-chloro-4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4-diamine;4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-phenylpyrimidine-2,4-diamine;4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine;N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 2028.73 g/mol, XLogP of 27.26, 22 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-N-(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;6-chloro-4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4-diamine;4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-phenylpyrimidine-2,4-diamine;4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine;N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 159799401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).