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

C27H25BrN4O5 — CID 126326126

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

6-bromo-2-butyl-3-[[3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126326126) has the molecular formula C27H25BrN4O5 and a molecular weight of 565.42 g/mol. Its IUPAC name is 6-bromo-2-butyl-3-[[3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-butyl-3-[[3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126326126
• Molecular Formula: C27H25BrN4O5
• Molecular Weight: 565.42 g/mol
• Exact Mass: 564.10
• IUPAC Name: 6-bromo-2-butyl-3-[[3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• SMILES: CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OCc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C27H25BrN4O5/c1-3-4-11-25-30-23-13-12-20(28)15-22(23)27(33)31(25)29-16-19-8-6-10-24(36-2)26(19)37-17-18-7-5-9-21(14-18)32(34)35/h5-10,12-16H,3-4,11,17H2,1-2H3
• InChIKey: AITGMOBWNJBUJB-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 108.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.42
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-2-butyl-3-[[3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-butyl-3-[[3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (CID 126326126) is 6-bromo-2-butyl-3-[[3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 6-bromo-2-butyl-3-[[3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OCc1cccc([N+](=O)[O-])c1.

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

The InChIKey is AITGMOBWNJBUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrN4O5/c1-3-4-11-25-30-23-13-12-20(28)15-22(23)27(33)31(25)29-16-19-8-6-10-24(36-2)26(19)37-17-18-7-5-9-21(14-18)32(34)35/h5-10,12-16H,3-4,11,17H2,1-2H3.

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

6-bromo-2-butyl-3-[[3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 565.42 g/mol, XLogP of 5.88, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-butyl-3-[[3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126326126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).