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

C27H24BrClN4O3 — CID 126325051

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

2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide (PubChem CID 126325051) has the molecular formula C27H24BrClN4O3 and a molecular weight of 567.87 g/mol. Its IUPAC name is 2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide
• PubChem CID: 126325051
• Molecular Formula: C27H24BrClN4O3
• Molecular Weight: 567.87 g/mol
• Exact Mass: 566.07
• IUPAC Name: 2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide
• SMILES: CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(=O)Nc2ccc(Cl)cc2)c1
• InChI: InChI=1S/C27H24BrClN4O3/c1-2-3-7-25-32-24-13-8-19(28)15-23(24)27(35)33(25)30-16-18-5-4-6-22(14-18)36-17-26(34)31-21-11-9-20(29)10-12-21/h4-6,8-16H,2-3,7,17H2,1H3,(H,31,34)
• InChIKey: YJPKECBECTUSOF-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 85.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.87
LogP ≤ 5	6.05
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-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide?

The IUPAC name of 2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide (CID 126325051) is 2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide.

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

The canonical SMILES for 2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(=O)Nc2ccc(Cl)cc2)c1.

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

The InChIKey is YJPKECBECTUSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrClN4O3/c1-2-3-7-25-32-24-13-8-19(28)15-23(24)27(35)33(25)30-16-18-5-4-6-22(14-18)36-17-26(34)31-21-11-9-20(29)10-12-21/h4-6,8-16H,2-3,7,17H2,1H3,(H,31,34).

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

2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide has a molecular weight of 567.87 g/mol, XLogP of 6.05, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 126325051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).