2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]-N-(4-methylphenyl)acetamide

C28H26BrClN4O3 — CID 126319746

About 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]-N-(4-methylphenyl)acetamide

2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 126319746) has the molecular formula C28H26BrClN4O3 and a molecular weight of 581.90 g/mol. Its IUPAC name is 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]-N-(4-methylphenyl)acetamide
• PubChem CID: 126319746
• Molecular Formula: C28H26BrClN4O3
• Molecular Weight: 581.90 g/mol
• Exact Mass: 580.09
• IUPAC Name: 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]-N-(4-methylphenyl)acetamide
• SMILES: CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)Nc2ccc(C)cc2)c(Cl)c1
• InChI: InChI=1S/C28H26BrClN4O3/c1-3-4-5-26-33-24-12-9-20(29)15-22(24)28(36)34(26)31-16-19-8-13-25(23(30)14-19)37-17-27(35)32-21-10-6-18(2)7-11-21/h6-16H,3-5,17H2,1-2H3,(H,32,35)
• InChIKey: CMTUBDWGDAKKGF-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 85.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.90
LogP ≤ 5	6.36
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-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]-N-(4-methylphenyl)acetamide (CID 126319746) is 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]-N-(4-methylphenyl)acetamide.

What is the SMILES notation for 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]-N-(4-methylphenyl)acetamide?

The canonical SMILES for 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]-N-(4-methylphenyl)acetamide is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)Nc2ccc(C)cc2)c(Cl)c1.

What is the InChIKey of 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]-N-(4-methylphenyl)acetamide?

The InChIKey is CMTUBDWGDAKKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrClN4O3/c1-3-4-5-26-33-24-12-9-20(29)15-22(24)28(36)34(26)31-16-19-8-13-25(23(30)14-19)37-17-27(35)32-21-10-6-18(2)7-11-21/h6-16H,3-5,17H2,1-2H3,(H,32,35).

What are the key properties of 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]-N-(4-methylphenyl)acetamide?

2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 581.90 g/mol, XLogP of 6.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126319746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).