2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide

C27H24BrClN4O4 — CID 126288232

About 2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide

2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide (PubChem CID 126288232) has the molecular formula C27H24BrClN4O4 and a molecular weight of 583.87 g/mol. Its IUPAC name is 2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide
• PubChem CID: 126288232
• Molecular Formula: C27H24BrClN4O4
• Molecular Weight: 583.87 g/mol
• Exact Mass: 582.07
• IUPAC Name: 2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide
• SMILES: COc1cccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c1OCC(=O)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C27H24BrClN4O4/c1-16(2)26-32-22-12-7-18(28)13-21(22)27(35)33(26)30-14-17-5-4-6-23(36-3)25(17)37-15-24(34)31-20-10-8-19(29)9-11-20/h4-14,16H,15H2,1-3H3,(H,31,34)
• InChIKey: OBMKHVWATXGDOP-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 94.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.87
LogP ≤ 5	5.84
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-propan-2-ylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide?

The IUPAC name of 2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide (CID 126288232) is 2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide.

What is the SMILES notation for 2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide?

The canonical SMILES for 2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide is COc1cccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c1OCC(=O)Nc1ccc(Cl)cc1.

What is the InChIKey of 2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide?

The InChIKey is OBMKHVWATXGDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrClN4O4/c1-16(2)26-32-22-12-7-18(28)13-21(22)27(35)33(26)30-14-17-5-4-6-23(36-3)25(17)37-15-24(34)31-20-10-8-19(29)9-11-20/h4-14,16H,15H2,1-3H3,(H,31,34).

What are the key properties of 2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide?

2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide has a molecular weight of 583.87 g/mol, XLogP of 5.84, 8 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-propan-2-ylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 126288232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).