5-fluoro-2-[2-(methoxymethyl)benzimidazol-1-yl]-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine

C39H31F7N12O2 — CID 161274052

About 5-fluoro-2-[2-(methoxymethyl)benzimidazol-1-yl]-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine

5-fluoro-2-[2-(methoxymethyl)benzimidazol-1-yl]-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine (PubChem CID 161274052) has the molecular formula C39H31F7N12O2 and a molecular weight of 832.75 g/mol. Its IUPAC name is 5-fluoro-2-[2-(methoxymethyl)benzimidazol-1-yl]-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 5-fluoro-2-[2-(methoxymethyl)benzimidazol-1-yl]-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
• PubChem CID: 161274052
• Molecular Formula: C39H31F7N12O2
• Molecular Weight: 832.75 g/mol
• Exact Mass: 832.26
• IUPAC Name: 5-fluoro-2-[2-(methoxymethyl)benzimidazol-1-yl]-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
• SMILES: COCc1nc2ccccc2n1-c1nc(N)c(F)c(Nc2ccc(C(F)(F)F)cc2)n1.Cc1nc2ccccc2n1-c1nc(N)cc(Nc2ccc(OC(F)(F)F)cc2)n1
• InChI: InChI=1S/C20H16F4N6O.C19H15F3N6O/c1-31-10-15-27-13-4-2-3-5-14(13)30(15)19-28-17(25)16(21)18(29-19)26-12-8-6-11(7-9-12)20(22,23)24;1-11-24-14-4-2-3-5-15(14)28(11)18-26-16(23)10-17(27-18)25-12-6-8-13(9-7-12)29-19(20,21)22/h2-9H,10H2,1H3,(H3,25,26,28,29);2-10H,1H3,(H3,23,25,26,27)
• InChIKey: VEEVSWPHQMVPJI-UHFFFAOYSA-N
• XLogP: 8.79
• TPSA: 181.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	832.75
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[2-(methoxymethyl)benzimidazol-1-yl]-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine?

The IUPAC name of 5-fluoro-2-[2-(methoxymethyl)benzimidazol-1-yl]-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine (CID 161274052) is 5-fluoro-2-[2-(methoxymethyl)benzimidazol-1-yl]-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine.

What is the SMILES notation for 5-fluoro-2-[2-(methoxymethyl)benzimidazol-1-yl]-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine?

The canonical SMILES for 5-fluoro-2-[2-(methoxymethyl)benzimidazol-1-yl]-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine is COCc1nc2ccccc2n1-c1nc(N)c(F)c(Nc2ccc(C(F)(F)F)cc2)n1.Cc1nc2ccccc2n1-c1nc(N)cc(Nc2ccc(OC(F)(F)F)cc2)n1.

What is the InChIKey of 5-fluoro-2-[2-(methoxymethyl)benzimidazol-1-yl]-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine?

The InChIKey is VEEVSWPHQMVPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N6O.C19H15F3N6O/c1-31-10-15-27-13-4-2-3-5-14(13)30(15)19-28-17(25)16(21)18(29-19)26-12-8-6-11(7-9-12)20(22,23)24;1-11-24-14-4-2-3-5-15(14)28(11)18-26-16(23)10-17(27-18)25-12-6-8-13(9-7-12)29-19(20,21)22/h2-9H,10H2,1H3,(H3,25,26,28,29);2-10H,1H3,(H3,23,25,26,27).

What are the key properties of 5-fluoro-2-[2-(methoxymethyl)benzimidazol-1-yl]-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine?

5-fluoro-2-[2-(methoxymethyl)benzimidazol-1-yl]-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine has a molecular weight of 832.75 g/mol, XLogP of 8.79, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-2-[2-(methoxymethyl)benzimidazol-1-yl]-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 161274052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).