4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-(6-isocyano-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(6-isocyano-2-methylbenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;5-fluoro-2-(6-isocyano-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)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

C99H74F15N33O3 — CID 160819705

About 4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-(6-isocyano-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(6-isocyano-2-methylbenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;5-fluoro-2-(6-isocyano-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)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

4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-(6-isocyano-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(6-isocyano-2-methylbenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;5-fluoro-2-(6-isocyano-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)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 160819705) has the molecular formula C99H74F15N33O3 and a molecular weight of 2058.88 g/mol. Its IUPAC name is 4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-(6-isocyano-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(6-isocyano-2-methylbenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;5-fluoro-2-(6-isocyano-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)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.

Molecular Properties

• Compound Name: 4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-(6-isocyano-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(6-isocyano-2-methylbenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;5-fluoro-2-(6-isocyano-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)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: 160819705
• Molecular Formula: C99H74F15N33O3
• Molecular Weight: 2058.88 g/mol
• Exact Mass: 2057.64
• IUPAC Name: 4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-(6-isocyano-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(6-isocyano-2-methylbenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;5-fluoro-2-(6-isocyano-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)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
• 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.[C-]#[N+]c1ccc2nc(C)n(-c3nc(N)c(F)c(Nc4ccc(C(F)(F)F)cc4)n3)c2c1.[C-]#[N+]c1ccc2nc(C)n(-c3nc(N)c(F)c(Nc4ccc(C)cc4)n3)c2c1.[C-]#[N+]c1ccc2nc(C)n(-c3nc(N)c(F)c(Nc4ccc(OC(F)F)cc4)n3)c2c1
• InChI: InChI=1S/C20H13F4N7.C20H16F4N6O.C20H14F3N7O.C20H16FN7.C19H15F3N6O/c1-10-27-14-8-7-13(26-2)9-15(14)31(10)19-29-17(25)16(21)18(30-19)28-12-5-3-11(4-6-12)20(22,23)24;1-31-10-15-27-13-4-2-3-5-14(13)30(15)19-28-17(25)16(21)18(29-19)26-12-8-6-11(7-9-12)20(22,23)24;1-10-26-14-8-5-12(25-2)9-15(14)30(10)20-28-17(24)16(21)18(29-20)27-11-3-6-13(7-4-11)31-19(22)23;1-11-4-6-13(7-5-11)25-19-17(21)18(22)26-20(27-19)28-12(2)24-15-9-8-14(23-3)10-16(15)28;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/h3-9H,1H3,(H3,25,28,29,30);2-9H,10H2,1H3,(H3,25,26,28,29);3-9,19H,1H3,(H3,24,27,28,29);4-10H,1-2H3,(H3,22,25,26,27);2-10H,1H3,(H3,23,25,26,27)
• InChIKey: SFJKEJFZMYFKHP-UHFFFAOYSA-N
• XLogP: 23.14
• TPSA: 449.02 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 33
• Rotatable Bonds: 20
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2058.88
LogP ≤ 5	23.14
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-(6-isocyano-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(6-isocyano-2-methylbenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;5-fluoro-2-(6-isocyano-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)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 (CID 160819705) is 4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-(6-isocyano-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(6-isocyano-2-methylbenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;5-fluoro-2-(6-isocyano-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)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.

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

The canonical SMILES for 4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-(6-isocyano-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(6-isocyano-2-methylbenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;5-fluoro-2-(6-isocyano-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)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 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.[C-]#[N+]c1ccc2nc(C)n(-c3nc(N)c(F)c(Nc4ccc(C(F)(F)F)cc4)n3)c2c1.[C-]#[N+]c1ccc2nc(C)n(-c3nc(N)c(F)c(Nc4ccc(C)cc4)n3)c2c1.[C-]#[N+]c1ccc2nc(C)n(-c3nc(N)c(F)c(Nc4ccc(OC(F)F)cc4)n3)c2c1.

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

The InChIKey is SFJKEJFZMYFKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F4N7.C20H16F4N6O.C20H14F3N7O.C20H16FN7.C19H15F3N6O/c1-10-27-14-8-7-13(26-2)9-15(14)31(10)19-29-17(25)16(21)18(30-19)28-12-5-3-11(4-6-12)20(22,23)24;1-31-10-15-27-13-4-2-3-5-14(13)30(15)19-28-17(25)16(21)18(29-19)26-12-8-6-11(7-9-12)20(22,23)24;1-10-26-14-8-5-12(25-2)9-15(14)30(10)20-28-17(24)16(21)18(29-20)27-11-3-6-13(7-4-11)31-19(22)23;1-11-4-6-13(7-5-11)25-19-17(21)18(22)26-20(27-19)28-12(2)24-15-9-8-14(23-3)10-16(15)28;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/h3-9H,1H3,(H3,25,28,29,30);2-9H,10H2,1H3,(H3,25,26,28,29);3-9,19H,1H3,(H3,24,27,28,29);4-10H,1-2H3,(H3,22,25,26,27);2-10H,1H3,(H3,23,25,26,27).

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

4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-(6-isocyano-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(6-isocyano-2-methylbenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;5-fluoro-2-(6-isocyano-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)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 2058.88 g/mol, XLogP of 23.14, 20 rotatable bonds, 10 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-(6-isocyano-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(6-isocyano-2-methylbenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;5-fluoro-2-(6-isocyano-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)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 is sourced from PubChem (CID 160819705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).