2-[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide

C27H25BrN4O3 — CID 126336611

About 2-[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide

2-[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 126336611) has the molecular formula C27H25BrN4O3 and a molecular weight of 533.43 g/mol. Its IUPAC name is 2-[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
• PubChem CID: 126336611
• Molecular Formula: C27H25BrN4O3
• Molecular Weight: 533.43 g/mol
• Exact Mass: 532.11
• IUPAC Name: 2-[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
• SMILES: CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(=O)Nc1ccc(C)cc1
• InChI: InChI=1S/C27H25BrN4O3/c1-3-6-25-31-23-14-11-20(28)15-22(23)27(34)32(25)29-16-19-7-4-5-8-24(19)35-17-26(33)30-21-12-9-18(2)10-13-21/h4-5,7-16H,3,6,17H2,1-2H3,(H,30,33)
• InChIKey: AQAYFYLTEHOORD-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 85.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.43
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
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-[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide (CID 126336611) is 2-[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide.

What is the SMILES notation for 2-[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide?

The canonical SMILES for 2-[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide is CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(=O)Nc1ccc(C)cc1.

What is the InChIKey of 2-[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide?

The InChIKey is AQAYFYLTEHOORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrN4O3/c1-3-6-25-31-23-14-11-20(28)15-22(23)27(34)32(25)29-16-19-7-4-5-8-24(19)35-17-26(33)30-21-12-9-18(2)10-13-21/h4-5,7-16H,3,6,17H2,1-2H3,(H,30,33).

What are the key properties of 2-[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide?

2-[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 533.43 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126336611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).