2-[[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile

C26H21BrN4O2 — CID 126291328

About 2-[[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile

2-[[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile (PubChem CID 126291328) has the molecular formula C26H21BrN4O2 and a molecular weight of 501.38 g/mol. Its IUPAC name is 2-[[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile
• PubChem CID: 126291328
• Molecular Formula: C26H21BrN4O2
• Molecular Weight: 501.38 g/mol
• Exact Mass: 500.08
• IUPAC Name: 2-[[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile
• SMILES: CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccccc2C#N)cc1
• InChI: InChI=1S/C26H21BrN4O2/c1-17(2)25-30-24-12-9-21(27)13-23(24)26(32)31(25)29-15-18-7-10-22(11-8-18)33-16-20-6-4-3-5-19(20)14-28/h3-13,15,17H,16H2,1-2H3
• InChIKey: VOICCCMOXBKCGS-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 80.27 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.38
LogP ≤ 5	5.62
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 2-[[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile?

The IUPAC name of 2-[[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile (CID 126291328) is 2-[[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile.

What is the SMILES notation for 2-[[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile?

The canonical SMILES for 2-[[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile is CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccccc2C#N)cc1.

What is the InChIKey of 2-[[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile?

The InChIKey is VOICCCMOXBKCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrN4O2/c1-17(2)25-30-24-12-9-21(27)13-23(24)26(32)31(25)29-15-18-7-10-22(11-8-18)33-16-20-6-4-3-5-19(20)14-28/h3-13,15,17H,16H2,1-2H3.

What are the key properties of 2-[[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile?

2-[[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile has a molecular weight of 501.38 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 126291328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).