6-bromo-3-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-methylquinazolin-4-one

C22H25BrN4O — CID 126299082

About 6-bromo-3-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-methylquinazolin-4-one

6-bromo-3-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-methylquinazolin-4-one (PubChem CID 126299082) has the molecular formula C22H25BrN4O and a molecular weight of 441.37 g/mol. Its IUPAC name is 6-bromo-3-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-methylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-methylquinazolin-4-one
• PubChem CID: 126299082
• Molecular Formula: C22H25BrN4O
• Molecular Weight: 441.37 g/mol
• Exact Mass: 440.12
• IUPAC Name: 6-bromo-3-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-methylquinazolin-4-one
• SMILES: Cc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(C)n1C1CCCCC1
• InChI: InChI=1S/C22H25BrN4O/c1-14-11-17(15(2)26(14)19-7-5-4-6-8-19)13-24-27-16(3)25-21-10-9-18(23)12-20(21)22(27)28/h9-13,19H,4-8H2,1-3H3
• InChIKey: IULHGSGAWFFGRK-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 52.18 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.37
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-methylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-methylquinazolin-4-one (CID 126299082) is 6-bromo-3-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-methylquinazolin-4-one.

What is the SMILES notation for 6-bromo-3-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-methylquinazolin-4-one?

The canonical SMILES for 6-bromo-3-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-methylquinazolin-4-one is Cc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(C)n1C1CCCCC1.

What is the InChIKey of 6-bromo-3-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-methylquinazolin-4-one?

The InChIKey is IULHGSGAWFFGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN4O/c1-14-11-17(15(2)26(14)19-7-5-4-6-8-19)13-24-27-16(3)25-21-10-9-18(23)12-20(21)22(27)28/h9-13,19H,4-8H2,1-3H3.

What are the key properties of 6-bromo-3-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-methylquinazolin-4-one?

6-bromo-3-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-methylquinazolin-4-one has a molecular weight of 441.37 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-methylquinazolin-4-one is sourced from PubChem (CID 126299082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).