6-bromo-3-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one

C25H21BrN4O4 — CID 126327018

About 6-bromo-3-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one

6-bromo-3-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one (PubChem CID 126327018) has the molecular formula C25H21BrN4O4 and a molecular weight of 521.37 g/mol. Its IUPAC name is 6-bromo-3-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
• PubChem CID: 126327018
• Molecular Formula: C25H21BrN4O4
• Molecular Weight: 521.37 g/mol
• Exact Mass: 520.07
• IUPAC Name: 6-bromo-3-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
• SMILES: CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C25H21BrN4O4/c1-2-3-24-28-23-13-8-19(26)14-22(23)25(31)29(24)27-15-17-6-11-21(12-7-17)34-16-18-4-9-20(10-5-18)30(32)33/h4-15H,2-3,16H2,1H3
• InChIKey: CSTVFHBQLGMLKD-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 99.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.37
LogP ≤ 5	5.48
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-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one (CID 126327018) is 6-bromo-3-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one.

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

The canonical SMILES for 6-bromo-3-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one is CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1.

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

The InChIKey is CSTVFHBQLGMLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN4O4/c1-2-3-24-28-23-13-8-19(26)14-22(23)25(31)29(24)27-15-17-6-11-21(12-7-17)34-16-18-4-9-20(10-5-18)30(32)33/h4-15H,2-3,16H2,1H3.

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

6-bromo-3-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one has a molecular weight of 521.37 g/mol, XLogP of 5.48, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one is sourced from PubChem (CID 126327018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).