3-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-(5-bromo-1-benzofuran-2-yl)quinazolin-4-one

C30H23BrN4O2 — CID 126307982

About 3-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-(5-bromo-1-benzofuran-2-yl)quinazolin-4-one

3-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-(5-bromo-1-benzofuran-2-yl)quinazolin-4-one (PubChem CID 126307982) has the molecular formula C30H23BrN4O2 and a molecular weight of 551.44 g/mol. Its IUPAC name is 3-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-(5-bromo-1-benzofuran-2-yl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-(5-bromo-1-benzofuran-2-yl)quinazolin-4-one
• PubChem CID: 126307982
• Molecular Formula: C30H23BrN4O2
• Molecular Weight: 551.44 g/mol
• Exact Mass: 550.10
• IUPAC Name: 3-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-(5-bromo-1-benzofuran-2-yl)quinazolin-4-one
• SMILES: Cc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)c(C)n1Cc1ccccc1
• InChI: InChI=1S/C30H23BrN4O2/c1-19-14-23(20(2)34(19)18-21-8-4-3-5-9-21)17-32-35-29(33-26-11-7-6-10-25(26)30(35)36)28-16-22-15-24(31)12-13-27(22)37-28/h3-17H,18H2,1-2H3
• InChIKey: BHYSMABOBSYUIB-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 65.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.44
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-(5-bromo-1-benzofuran-2-yl)quinazolin-4-one?

The IUPAC name of 3-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-(5-bromo-1-benzofuran-2-yl)quinazolin-4-one (CID 126307982) is 3-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-(5-bromo-1-benzofuran-2-yl)quinazolin-4-one.

What is the SMILES notation for 3-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-(5-bromo-1-benzofuran-2-yl)quinazolin-4-one?

The canonical SMILES for 3-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-(5-bromo-1-benzofuran-2-yl)quinazolin-4-one is Cc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)c(C)n1Cc1ccccc1.

What is the InChIKey of 3-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-(5-bromo-1-benzofuran-2-yl)quinazolin-4-one?

The InChIKey is BHYSMABOBSYUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23BrN4O2/c1-19-14-23(20(2)34(19)18-21-8-4-3-5-9-21)17-32-35-29(33-26-11-7-6-10-25(26)30(35)36)28-16-22-15-24(31)12-13-27(22)37-28/h3-17H,18H2,1-2H3.

What are the key properties of 3-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-(5-bromo-1-benzofuran-2-yl)quinazolin-4-one?

3-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-(5-bromo-1-benzofuran-2-yl)quinazolin-4-one has a molecular weight of 551.44 g/mol, XLogP of 6.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-(5-bromo-1-benzofuran-2-yl)quinazolin-4-one is sourced from PubChem (CID 126307982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).