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

C21H20Br2N4O4 — CID 126328077

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

6-bromo-3-[(3-bromo-4-ethoxy-5-nitrophenyl)methylideneamino]-2-butylquinazolin-4-one (PubChem CID 126328077) has the molecular formula C21H20Br2N4O4 and a molecular weight of 552.22 g/mol. Its IUPAC name is 6-bromo-3-[(3-bromo-4-ethoxy-5-nitrophenyl)methylideneamino]-2-butylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[(3-bromo-4-ethoxy-5-nitrophenyl)methylideneamino]-2-butylquinazolin-4-one
• PubChem CID: 126328077
• Molecular Formula: C21H20Br2N4O4
• Molecular Weight: 552.22 g/mol
• Exact Mass: 549.99
• IUPAC Name: 6-bromo-3-[(3-bromo-4-ethoxy-5-nitrophenyl)methylideneamino]-2-butylquinazolin-4-one
• SMILES: CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC)c([N+](=O)[O-])c1
• InChI: InChI=1S/C21H20Br2N4O4/c1-3-5-6-19-25-17-8-7-14(22)11-15(17)21(28)26(19)24-12-13-9-16(23)20(31-4-2)18(10-13)27(29)30/h7-12H,3-6H2,1-2H3
• InChIKey: JWODAHYXNBAOJV-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 99.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.22
LogP ≤ 5	5.45
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-ethoxy-5-nitrophenyl)methylideneamino]-2-butylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[(3-bromo-4-ethoxy-5-nitrophenyl)methylideneamino]-2-butylquinazolin-4-one (CID 126328077) is 6-bromo-3-[(3-bromo-4-ethoxy-5-nitrophenyl)methylideneamino]-2-butylquinazolin-4-one.

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

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

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

The InChIKey is JWODAHYXNBAOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Br2N4O4/c1-3-5-6-19-25-17-8-7-14(22)11-15(17)21(28)26(19)24-12-13-9-16(23)20(31-4-2)18(10-13)27(29)30/h7-12H,3-6H2,1-2H3.

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

6-bromo-3-[(3-bromo-4-ethoxy-5-nitrophenyl)methylideneamino]-2-butylquinazolin-4-one has a molecular weight of 552.22 g/mol, XLogP of 5.45, 8 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-ethoxy-5-nitrophenyl)methylideneamino]-2-butylquinazolin-4-one is sourced from PubChem (CID 126328077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).