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-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine

C40H35F5N12O2 — CID 159358946

About 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-(trifluoromethoxy)phenyl]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-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine (PubChem CID 159358946) has the molecular formula C40H35F5N12O2 and a molecular weight of 810.79 g/mol. Its IUPAC name is 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-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 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-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
• PubChem CID: 159358946
• Molecular Formula: C40H35F5N12O2
• Molecular Weight: 810.79 g/mol
• Exact Mass: 810.29
• IUPAC Name: 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-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
• SMILES: CCc1nc2ccccc2n1-c1nc(N)c(F)c(Nc2ccc(OC(F)(F)F)cc2)n1.CCc1nc2ccccc2n1-c1nc(N)c(F)c(Nc2ccc(OC)cc2)n1
• InChI: InChI=1S/C20H16F4N6O.C20H19FN6O/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;1-3-16-24-14-6-4-5-7-15(14)27(16)20-25-18(22)17(21)19(26-20)23-12-8-10-13(28-2)11-9-12/h3-10H,2H2,1H3,(H3,25,26,28,29);4-11H,3H2,1-2H3,(H3,22,23,25,26)
• InChIKey: LIGYYKKUMCDZHW-UHFFFAOYSA-N
• XLogP: 8.59
• TPSA: 181.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	810.79
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 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-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine?

The IUPAC name of 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-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine (CID 159358946) is 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-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine.

What is the SMILES notation for 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-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine?

The canonical SMILES for 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-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine is CCc1nc2ccccc2n1-c1nc(N)c(F)c(Nc2ccc(OC(F)(F)F)cc2)n1.CCc1nc2ccccc2n1-c1nc(N)c(F)c(Nc2ccc(OC)cc2)n1.

What is the InChIKey of 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-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine?

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

What are the key properties of 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-(trifluoromethoxy)phenyl]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-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine has a molecular weight of 810.79 g/mol, XLogP of 8.59, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 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-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 159358946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).