2-N-(1-benzyl-2-methylbenzimidazol-5-yl)-6-(4-chlorophenyl)-4-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine

C30H23ClFN7 — CID 127041910

About 2-N-(1-benzyl-2-methylbenzimidazol-5-yl)-6-(4-chlorophenyl)-4-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine

2-N-(1-benzyl-2-methylbenzimidazol-5-yl)-6-(4-chlorophenyl)-4-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 127041910) has the molecular formula C30H23ClFN7 and a molecular weight of 536.01 g/mol. Its IUPAC name is 2-N-(1-benzyl-2-methylbenzimidazol-5-yl)-6-(4-chlorophenyl)-4-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-(1-benzyl-2-methylbenzimidazol-5-yl)-6-(4-chlorophenyl)-4-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
• PubChem CID: 127041910
• Molecular Formula: C30H23ClFN7
• Molecular Weight: 536.01 g/mol
• Exact Mass: 535.17
• IUPAC Name: 2-N-(1-benzyl-2-methylbenzimidazol-5-yl)-6-(4-chlorophenyl)-4-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
• SMILES: Cc1nc2cc(Nc3nc(Nc4ccc(F)cc4)nc(-c4ccc(Cl)cc4)n3)ccc2n1Cc1ccccc1
• InChI: InChI=1S/C30H23ClFN7/c1-19-33-26-17-25(15-16-27(26)39(19)18-20-5-3-2-4-6-20)35-30-37-28(21-7-9-22(31)10-8-21)36-29(38-30)34-24-13-11-23(32)12-14-24/h2-17H,18H2,1H3,(H2,34,35,36,37,38)
• InChIKey: BIPAKNCFINWKKL-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 80.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.01
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-N-(1-benzyl-2-methylbenzimidazol-5-yl)-6-(4-chlorophenyl)-4-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine?

The IUPAC name of 2-N-(1-benzyl-2-methylbenzimidazol-5-yl)-6-(4-chlorophenyl)-4-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine (CID 127041910) is 2-N-(1-benzyl-2-methylbenzimidazol-5-yl)-6-(4-chlorophenyl)-4-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for 2-N-(1-benzyl-2-methylbenzimidazol-5-yl)-6-(4-chlorophenyl)-4-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 2-N-(1-benzyl-2-methylbenzimidazol-5-yl)-6-(4-chlorophenyl)-4-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine is Cc1nc2cc(Nc3nc(Nc4ccc(F)cc4)nc(-c4ccc(Cl)cc4)n3)ccc2n1Cc1ccccc1.

What is the InChIKey of 2-N-(1-benzyl-2-methylbenzimidazol-5-yl)-6-(4-chlorophenyl)-4-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine?

The InChIKey is BIPAKNCFINWKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClFN7/c1-19-33-26-17-25(15-16-27(26)39(19)18-20-5-3-2-4-6-20)35-30-37-28(21-7-9-22(31)10-8-21)36-29(38-30)34-24-13-11-23(32)12-14-24/h2-17H,18H2,1H3,(H2,34,35,36,37,38).

What are the key properties of 2-N-(1-benzyl-2-methylbenzimidazol-5-yl)-6-(4-chlorophenyl)-4-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine?

2-N-(1-benzyl-2-methylbenzimidazol-5-yl)-6-(4-chlorophenyl)-4-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 536.01 g/mol, XLogP of 7.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(1-benzyl-2-methylbenzimidazol-5-yl)-6-(4-chlorophenyl)-4-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 127041910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).