N-(4-benzylphenyl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide

C30H33N7O — CID 87505748

About N-(4-benzylphenyl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide

N-(4-benzylphenyl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide (PubChem CID 87505748) has the molecular formula C30H33N7O and a molecular weight of 507.64 g/mol. Its IUPAC name is N-(4-benzylphenyl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide.

Molecular Properties

• Compound Name: N-(4-benzylphenyl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide
• PubChem CID: 87505748
• Molecular Formula: C30H33N7O
• Molecular Weight: 507.64 g/mol
• Exact Mass: 507.27
• IUPAC Name: N-(4-benzylphenyl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide
• SMILES: Cc1ccc2nc(C(=O)Nc3ccc(Cc4ccccc4)cc3)nc(NC3CCCCC3N=C(N)N)c2c1
• InChI: InChI=1S/C30H33N7O/c1-19-11-16-24-23(17-19)27(35-25-9-5-6-10-26(25)36-30(31)32)37-28(34-24)29(38)33-22-14-12-21(13-15-22)18-20-7-3-2-4-8-20/h2-4,7-8,11-17,25-26H,5-6,9-10,18H2,1H3,(H,33,38)(H4,31,32,36)(H,34,35,37)
• InChIKey: YANXTMDFJGGNFC-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 131.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.64
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-benzylphenyl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide?

The IUPAC name of N-(4-benzylphenyl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide (CID 87505748) is N-(4-benzylphenyl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide.

What is the SMILES notation for N-(4-benzylphenyl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide?

The canonical SMILES for N-(4-benzylphenyl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide is Cc1ccc2nc(C(=O)Nc3ccc(Cc4ccccc4)cc3)nc(NC3CCCCC3N=C(N)N)c2c1.

What is the InChIKey of N-(4-benzylphenyl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide?

The InChIKey is YANXTMDFJGGNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O/c1-19-11-16-24-23(17-19)27(35-25-9-5-6-10-26(25)36-30(31)32)37-28(34-24)29(38)33-22-14-12-21(13-15-22)18-20-7-3-2-4-8-20/h2-4,7-8,11-17,25-26H,5-6,9-10,18H2,1H3,(H,33,38)(H4,31,32,36)(H,34,35,37).

What are the key properties of N-(4-benzylphenyl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide?

N-(4-benzylphenyl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide has a molecular weight of 507.64 g/mol, XLogP of 4.78, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-benzylphenyl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide is sourced from PubChem (CID 87505748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).