2-[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]-N-(4-chlorophenyl)acetamide

C28H27BrClN5O3 — CID 126329318

About 2-[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]-N-(4-chlorophenyl)acetamide

2-[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]-N-(4-chlorophenyl)acetamide (PubChem CID 126329318) has the molecular formula C28H27BrClN5O3 and a molecular weight of 596.91 g/mol. Its IUPAC name is 2-[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]-N-(4-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]-N-(4-chlorophenyl)acetamide
• PubChem CID: 126329318
• Molecular Formula: C28H27BrClN5O3
• Molecular Weight: 596.91 g/mol
• Exact Mass: 595.10
• IUPAC Name: 2-[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]-N-(4-chlorophenyl)acetamide
• SMILES: CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC(=O)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C28H27BrClN5O3/c1-4-5-26-33-24-13-7-19(29)14-23(24)28(37)35(26)31-16-18-6-12-22(34(2)3)15-25(18)38-17-27(36)32-21-10-8-20(30)9-11-21/h6-16H,4-5,17H2,1-3H3,(H,32,36)
• InChIKey: OJJVFVZVKDHANO-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 88.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.91
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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]-5-(dimethylamino)phenoxy]-N-(4-chlorophenyl)acetamide?

The IUPAC name of 2-[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]-N-(4-chlorophenyl)acetamide (CID 126329318) is 2-[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]-N-(4-chlorophenyl)acetamide.

What is the SMILES notation for 2-[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]-N-(4-chlorophenyl)acetamide?

The canonical SMILES for 2-[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]-N-(4-chlorophenyl)acetamide is CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC(=O)Nc1ccc(Cl)cc1.

What is the InChIKey of 2-[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]-N-(4-chlorophenyl)acetamide?

The InChIKey is OJJVFVZVKDHANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrClN5O3/c1-4-5-26-33-24-13-7-19(29)14-23(24)28(37)35(26)31-16-18-6-12-22(34(2)3)15-25(18)38-17-27(36)32-21-10-8-20(30)9-11-21/h6-16H,4-5,17H2,1-3H3,(H,32,36).

What are the key properties of 2-[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]-N-(4-chlorophenyl)acetamide?

2-[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]-N-(4-chlorophenyl)acetamide has a molecular weight of 596.91 g/mol, XLogP of 5.73, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 126329318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).