6-bromo-2-butyl-3-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one

C32H30BrClN4O2 — CID 126325537

About 6-bromo-2-butyl-3-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one

6-bromo-2-butyl-3-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one (PubChem CID 126325537) has the molecular formula C32H30BrClN4O2 and a molecular weight of 617.98 g/mol. Its IUPAC name is 6-bromo-2-butyl-3-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-butyl-3-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
• PubChem CID: 126325537
• Molecular Formula: C32H30BrClN4O2
• Molecular Weight: 617.98 g/mol
• Exact Mass: 616.12
• IUPAC Name: 6-bromo-2-butyl-3-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
• SMILES: CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(OCc3ccc(Cl)cc3)cc2)c1C
• InChI: InChI=1S/C32H30BrClN4O2/c1-4-5-6-31-36-30-16-9-25(33)18-29(30)32(39)38(31)35-19-24-17-21(2)37(22(24)3)27-12-14-28(15-13-27)40-20-23-7-10-26(34)11-8-23/h7-19H,4-6,20H2,1-3H3
• InChIKey: FKBPKEBRJJSOPG-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 61.41 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.98
LogP ≤ 5	8.02
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-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-butyl-3-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one (CID 126325537) is 6-bromo-2-butyl-3-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one.

What is the SMILES notation for 6-bromo-2-butyl-3-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 6-bromo-2-butyl-3-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(OCc3ccc(Cl)cc3)cc2)c1C.

What is the InChIKey of 6-bromo-2-butyl-3-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one?

The InChIKey is FKBPKEBRJJSOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30BrClN4O2/c1-4-5-6-31-36-30-16-9-25(33)18-29(30)32(39)38(31)35-19-24-17-21(2)37(22(24)3)27-12-14-28(15-13-27)40-20-23-7-10-26(34)11-8-23/h7-19H,4-6,20H2,1-3H3.

What are the key properties of 6-bromo-2-butyl-3-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one?

6-bromo-2-butyl-3-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one has a molecular weight of 617.98 g/mol, XLogP of 8.02, 9 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-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126325537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).