4-N-(1,3-benzodioxol-5-yl)-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;2-(2-ethylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine;2-(2-ethylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;2-(2-ethylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine

C99H84F10N30O6 — CID 158791682

About 4-N-(1,3-benzodioxol-5-yl)-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;2-(2-ethylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine;2-(2-ethylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;2-(2-ethylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine

4-N-(1,3-benzodioxol-5-yl)-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;2-(2-ethylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine;2-(2-ethylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;2-(2-ethylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine (PubChem CID 158791682) has the molecular formula C99H84F10N30O6 and a molecular weight of 1979.94 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-yl)-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;2-(2-ethylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine;2-(2-ethylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;2-(2-ethylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 4-N-(1,3-benzodioxol-5-yl)-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;2-(2-ethylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine;2-(2-ethylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;2-(2-ethylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
• PubChem CID: 158791682
• Molecular Formula: C99H84F10N30O6
• Molecular Weight: 1979.94 g/mol
• Exact Mass: 1978.70
• IUPAC Name: 4-N-(1,3-benzodioxol-5-yl)-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;2-(2-ethylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine;2-(2-ethylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;2-(2-ethylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
• SMILES: CCc1nc2ccccc2n1-c1nc(N)c(F)c(Nc2ccc(C)cc2)n1.CCc1nc2ccccc2n1-c1nc(N)c(F)c(Nc2ccc(OC(F)(F)F)cc2)n1.CCc1nc2ccccc2n1-c1nc(N)c(F)c(Nc2ccc(OC)cc2)n1.CCc1nc2ccccc2n1-c1nc(N)c(F)c(Nc2ccc3c(c2)OCO3)n1.Cc1nc2ccc(F)cc2n1-c1nc(N)cc(Nc2ccc3c(c2)OC(F)(F)O3)n1
• InChI: InChI=1S/C20H16F4N6O.C20H17FN6O2.C20H19FN6O.C20H19FN6.C19H13F3N6O2/c1-2-15-27-13-5-3-4-6-14(13)30(15)19-28-17(25)16(21)18(29-19)26-11-7-9-12(10-8-11)31-20(22,23)24;1-2-16-24-12-5-3-4-6-13(12)27(16)20-25-18(22)17(21)19(26-20)23-11-7-8-14-15(9-11)29-10-28-14;1-3-16-24-14-6-4-5-7-15(14)27(16)20-25-18(22)17(21)19(26-20)23-12-8-10-13(28-2)11-9-12;1-3-16-24-14-6-4-5-7-15(14)27(16)20-25-18(22)17(21)19(26-20)23-13-10-8-12(2)9-11-13;1-9-24-12-4-2-10(20)6-13(12)28(9)18-26-16(23)8-17(27-18)25-11-3-5-14-15(7-11)30-19(21,22)29-14/h3-10H,2H2,1H3,(H3,25,26,28,29);3-9H,2,10H2,1H3,(H3,22,23,25,26);4-11H,3H2,1-2H3,(H3,22,23,25,26);4-11H,3H2,1-2H3,(H3,22,23,25,26);2-8H,1H3,(H3,23,25,26,27)
• InChIKey: ISIWDTZHVOPQPH-UHFFFAOYSA-N
• XLogP: 20.23
• TPSA: 463.63 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 36
• Rotatable Bonds: 21
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1979.94
LogP ≤ 5	20.23
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

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

The IUPAC name of 4-N-(1,3-benzodioxol-5-yl)-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;2-(2-ethylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine;2-(2-ethylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;2-(2-ethylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine (CID 158791682) is 4-N-(1,3-benzodioxol-5-yl)-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;2-(2-ethylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine;2-(2-ethylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;2-(2-ethylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine.

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

The canonical SMILES for 4-N-(1,3-benzodioxol-5-yl)-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;2-(2-ethylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine;2-(2-ethylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;2-(2-ethylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine is CCc1nc2ccccc2n1-c1nc(N)c(F)c(Nc2ccc(C)cc2)n1.CCc1nc2ccccc2n1-c1nc(N)c(F)c(Nc2ccc(OC(F)(F)F)cc2)n1.CCc1nc2ccccc2n1-c1nc(N)c(F)c(Nc2ccc(OC)cc2)n1.CCc1nc2ccccc2n1-c1nc(N)c(F)c(Nc2ccc3c(c2)OCO3)n1.Cc1nc2ccc(F)cc2n1-c1nc(N)cc(Nc2ccc3c(c2)OC(F)(F)O3)n1.

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

The InChIKey is ISIWDTZHVOPQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N6O.C20H17FN6O2.C20H19FN6O.C20H19FN6.C19H13F3N6O2/c1-2-15-27-13-5-3-4-6-14(13)30(15)19-28-17(25)16(21)18(29-19)26-11-7-9-12(10-8-11)31-20(22,23)24;1-2-16-24-12-5-3-4-6-13(12)27(16)20-25-18(22)17(21)19(26-20)23-11-7-8-14-15(9-11)29-10-28-14;1-3-16-24-14-6-4-5-7-15(14)27(16)20-25-18(22)17(21)19(26-20)23-12-8-10-13(28-2)11-9-12;1-3-16-24-14-6-4-5-7-15(14)27(16)20-25-18(22)17(21)19(26-20)23-13-10-8-12(2)9-11-13;1-9-24-12-4-2-10(20)6-13(12)28(9)18-26-16(23)8-17(27-18)25-11-3-5-14-15(7-11)30-19(21,22)29-14/h3-10H,2H2,1H3,(H3,25,26,28,29);3-9H,2,10H2,1H3,(H3,22,23,25,26);4-11H,3H2,1-2H3,(H3,22,23,25,26);4-11H,3H2,1-2H3,(H3,22,23,25,26);2-8H,1H3,(H3,23,25,26,27).

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

4-N-(1,3-benzodioxol-5-yl)-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;2-(2-ethylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine;2-(2-ethylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;2-(2-ethylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine has a molecular weight of 1979.94 g/mol, XLogP of 20.23, 21 rotatable bonds, 10 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(1,3-benzodioxol-5-yl)-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;2-(2-ethylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine;2-(2-ethylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;2-(2-ethylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 158791682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).