6-bromo-3-[(3-bromo-4-methoxy-5-nitrophenyl)methylideneamino]-2-butylquinazolin-4-one

C20H18Br2N4O4 — CID 126323254

About 6-bromo-3-[(3-bromo-4-methoxy-5-nitrophenyl)methylideneamino]-2-butylquinazolin-4-one

6-bromo-3-[(3-bromo-4-methoxy-5-nitrophenyl)methylideneamino]-2-butylquinazolin-4-one (PubChem CID 126323254) has the molecular formula C20H18Br2N4O4 and a molecular weight of 538.20 g/mol. Its IUPAC name is 6-bromo-3-[(3-bromo-4-methoxy-5-nitrophenyl)methylideneamino]-2-butylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[(3-bromo-4-methoxy-5-nitrophenyl)methylideneamino]-2-butylquinazolin-4-one
• PubChem CID: 126323254
• Molecular Formula: C20H18Br2N4O4
• Molecular Weight: 538.20 g/mol
• Exact Mass: 535.97
• IUPAC Name: 6-bromo-3-[(3-bromo-4-methoxy-5-nitrophenyl)methylideneamino]-2-butylquinazolin-4-one
• SMILES: CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OC)c([N+](=O)[O-])c1
• InChI: InChI=1S/C20H18Br2N4O4/c1-3-4-5-18-24-16-7-6-13(21)10-14(16)20(27)25(18)23-11-12-8-15(22)19(30-2)17(9-12)26(28)29/h6-11H,3-5H2,1-2H3
• InChIKey: OVYFAYWMYSKRTM-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 99.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.20
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(3-bromo-4-methoxy-5-nitrophenyl)methylideneamino]-2-butylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[(3-bromo-4-methoxy-5-nitrophenyl)methylideneamino]-2-butylquinazolin-4-one (CID 126323254) is 6-bromo-3-[(3-bromo-4-methoxy-5-nitrophenyl)methylideneamino]-2-butylquinazolin-4-one.

What is the SMILES notation for 6-bromo-3-[(3-bromo-4-methoxy-5-nitrophenyl)methylideneamino]-2-butylquinazolin-4-one?

The canonical SMILES for 6-bromo-3-[(3-bromo-4-methoxy-5-nitrophenyl)methylideneamino]-2-butylquinazolin-4-one is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OC)c([N+](=O)[O-])c1.

What is the InChIKey of 6-bromo-3-[(3-bromo-4-methoxy-5-nitrophenyl)methylideneamino]-2-butylquinazolin-4-one?

The InChIKey is OVYFAYWMYSKRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Br2N4O4/c1-3-4-5-18-24-16-7-6-13(21)10-14(16)20(27)25(18)23-11-12-8-15(22)19(30-2)17(9-12)26(28)29/h6-11H,3-5H2,1-2H3.

What are the key properties of 6-bromo-3-[(3-bromo-4-methoxy-5-nitrophenyl)methylideneamino]-2-butylquinazolin-4-one?

6-bromo-3-[(3-bromo-4-methoxy-5-nitrophenyl)methylideneamino]-2-butylquinazolin-4-one has a molecular weight of 538.20 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[(3-bromo-4-methoxy-5-nitrophenyl)methylideneamino]-2-butylquinazolin-4-one is sourced from PubChem (CID 126323254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).