4-N-(4-chloro-3-fluorophenyl)-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;4-N-(4-chlorophenyl)-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine;2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine

C101H85Cl2F9N30O2 — CID 159632108

About 4-N-(4-chloro-3-fluorophenyl)-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;4-N-(4-chlorophenyl)-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine;2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine

4-N-(4-chloro-3-fluorophenyl)-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;4-N-(4-chlorophenyl)-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine;2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine (PubChem CID 159632108) has the molecular formula C101H85Cl2F9N30O2 and a molecular weight of 1992.89 g/mol. Its IUPAC name is 4-N-(4-chloro-3-fluorophenyl)-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;4-N-(4-chlorophenyl)-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine;2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 4-N-(4-chloro-3-fluorophenyl)-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;4-N-(4-chlorophenyl)-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine;2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
• PubChem CID: 159632108
• Molecular Formula: C101H85Cl2F9N30O2
• Molecular Weight: 1992.89 g/mol
• Exact Mass: 1990.67
• IUPAC Name: 4-N-(4-chloro-3-fluorophenyl)-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;4-N-(4-chlorophenyl)-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine;2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
• SMILES: CCc1nc2ccccc2n1-c1nc(N)c(F)c(Nc2ccc(Cl)c(F)c2)n1.CCc1nc2ccccc2n1-c1nc(N)c(F)c(Nc2ccc(Cl)cc2)n1.COc1ccc(Nc2nc(-n3c(C4CC4)nc4ccccc43)nc(N)c2F)cc1.Cc1ccc(Nc2nc(-n3c(C4CC4)nc4ccccc43)nc(N)c2F)cc1.Nc1nc(-n2c(C3CC3)nc3ccccc32)nc(Nc2ccc(OC(F)(F)F)cc2)c1F
• InChI: InChI=1S/C21H16F4N6O.C21H19FN6O.C21H19FN6.C19H15ClF2N6.C19H16ClFN6/c22-16-17(26)29-20(31-15-4-2-1-3-14(15)28-19(31)11-5-6-11)30-18(16)27-12-7-9-13(10-8-12)32-21(23,24)25;1-29-14-10-8-13(9-11-14)24-19-17(22)18(23)26-21(27-19)28-16-5-3-2-4-15(16)25-20(28)12-6-7-12;1-12-6-10-14(11-7-12)24-19-17(22)18(23)26-21(27-19)28-16-5-3-2-4-15(16)25-20(28)13-8-9-13;1-2-15-25-13-5-3-4-6-14(13)28(15)19-26-17(23)16(22)18(27-19)24-10-7-8-11(20)12(21)9-10;1-2-15-24-13-5-3-4-6-14(13)27(15)19-25-17(22)16(21)18(26-19)23-12-9-7-11(20)8-10-12/h1-4,7-11H,5-6H2,(H3,26,27,29,30);2-5,8-12H,6-7H2,1H3,(H3,23,24,26,27);2-7,10-11,13H,8-9H2,1H3,(H3,23,24,26,27);3-9H,2H2,1H3,(H3,23,24,26,27);3-10H,2H2,1H3,(H3,22,23,25,26)
• InChIKey: MPGIVWWPAIFLDI-UHFFFAOYSA-N
• XLogP: 22.82
• TPSA: 426.71 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 32
• Rotatable Bonds: 22
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1992.89
LogP ≤ 5	22.82
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-chloro-3-fluorophenyl)-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;4-N-(4-chlorophenyl)-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine;2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine?

The IUPAC name of 4-N-(4-chloro-3-fluorophenyl)-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;4-N-(4-chlorophenyl)-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine;2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine (CID 159632108) is 4-N-(4-chloro-3-fluorophenyl)-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;4-N-(4-chlorophenyl)-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine;2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine.

What is the SMILES notation for 4-N-(4-chloro-3-fluorophenyl)-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;4-N-(4-chlorophenyl)-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine;2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine?

The canonical SMILES for 4-N-(4-chloro-3-fluorophenyl)-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;4-N-(4-chlorophenyl)-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine;2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine is CCc1nc2ccccc2n1-c1nc(N)c(F)c(Nc2ccc(Cl)c(F)c2)n1.CCc1nc2ccccc2n1-c1nc(N)c(F)c(Nc2ccc(Cl)cc2)n1.COc1ccc(Nc2nc(-n3c(C4CC4)nc4ccccc43)nc(N)c2F)cc1.Cc1ccc(Nc2nc(-n3c(C4CC4)nc4ccccc43)nc(N)c2F)cc1.Nc1nc(-n2c(C3CC3)nc3ccccc32)nc(Nc2ccc(OC(F)(F)F)cc2)c1F.

What is the InChIKey of 4-N-(4-chloro-3-fluorophenyl)-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;4-N-(4-chlorophenyl)-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine;2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine?

The InChIKey is MPGIVWWPAIFLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N6O.C21H19FN6O.C21H19FN6.C19H15ClF2N6.C19H16ClFN6/c22-16-17(26)29-20(31-15-4-2-1-3-14(15)28-19(31)11-5-6-11)30-18(16)27-12-7-9-13(10-8-12)32-21(23,24)25;1-29-14-10-8-13(9-11-14)24-19-17(22)18(23)26-21(27-19)28-16-5-3-2-4-15(16)25-20(28)12-6-7-12;1-12-6-10-14(11-7-12)24-19-17(22)18(23)26-21(27-19)28-16-5-3-2-4-15(16)25-20(28)13-8-9-13;1-2-15-25-13-5-3-4-6-14(13)28(15)19-26-17(23)16(22)18(27-19)24-10-7-8-11(20)12(21)9-10;1-2-15-24-13-5-3-4-6-14(13)27(15)19-25-17(22)16(21)18(26-19)23-12-9-7-11(20)8-10-12/h1-4,7-11H,5-6H2,(H3,26,27,29,30);2-5,8-12H,6-7H2,1H3,(H3,23,24,26,27);2-7,10-11,13H,8-9H2,1H3,(H3,23,24,26,27);3-9H,2H2,1H3,(H3,23,24,26,27);3-10H,2H2,1H3,(H3,22,23,25,26).

What are the key properties of 4-N-(4-chloro-3-fluorophenyl)-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;4-N-(4-chlorophenyl)-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine;2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine?

4-N-(4-chloro-3-fluorophenyl)-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;4-N-(4-chlorophenyl)-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine;2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine has a molecular weight of 1992.89 g/mol, XLogP of 22.82, 22 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(4-chloro-3-fluorophenyl)-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;4-N-(4-chlorophenyl)-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine;2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 159632108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).