6-bromo-2-butyl-3-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one

C24H24BrN5O — CID 126322443

About 6-bromo-2-butyl-3-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one

6-bromo-2-butyl-3-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one (PubChem CID 126322443) has the molecular formula C24H24BrN5O and a molecular weight of 478.39 g/mol. Its IUPAC name is 6-bromo-2-butyl-3-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-butyl-3-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one
• PubChem CID: 126322443
• Molecular Formula: C24H24BrN5O
• Molecular Weight: 478.39 g/mol
• Exact Mass: 477.12
• IUPAC Name: 6-bromo-2-butyl-3-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one
• SMILES: CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccccn2)c1C
• InChI: InChI=1S/C24H24BrN5O/c1-4-5-8-23-28-21-11-10-19(25)14-20(21)24(31)30(23)27-15-18-13-16(2)29(17(18)3)22-9-6-7-12-26-22/h6-7,9-15H,4-5,8H2,1-3H3
• InChIKey: YISGVXZEKOPYHA-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 65.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.39
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-butyl-3-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-butyl-3-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one (CID 126322443) is 6-bromo-2-butyl-3-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one.

What is the SMILES notation for 6-bromo-2-butyl-3-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one?

The canonical SMILES for 6-bromo-2-butyl-3-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccccn2)c1C.

What is the InChIKey of 6-bromo-2-butyl-3-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one?

The InChIKey is YISGVXZEKOPYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrN5O/c1-4-5-8-23-28-21-11-10-19(25)14-20(21)24(31)30(23)27-15-18-13-16(2)29(17(18)3)22-9-6-7-12-26-22/h6-7,9-15H,4-5,8H2,1-3H3.

What are the key properties of 6-bromo-2-butyl-3-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one?

6-bromo-2-butyl-3-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one has a molecular weight of 478.39 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-butyl-3-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126322443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).