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

C27H24BrIN4O3 — CID 126291163

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

2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-iodophenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 126291163) has the molecular formula C27H24BrIN4O3 and a molecular weight of 659.32 g/mol. Its IUPAC name is 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-iodophenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-iodophenoxy]-N-(4-methylphenyl)acetamide
• PubChem CID: 126291163
• Molecular Formula: C27H24BrIN4O3
• Molecular Weight: 659.32 g/mol
• Exact Mass: 658.01
• IUPAC Name: 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-iodophenoxy]-N-(4-methylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)COc2ccc(C=Nn3c(C(C)C)nc4ccc(Br)cc4c3=O)cc2I)cc1
• InChI: InChI=1S/C27H24BrIN4O3/c1-16(2)26-32-23-10-7-19(28)13-21(23)27(35)33(26)30-14-18-6-11-24(22(29)12-18)36-15-25(34)31-20-8-4-17(3)5-9-20/h4-14,16H,15H2,1-3H3,(H,31,34)
• InChIKey: MOJLVWRRNOUTFV-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 85.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.32
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-iodophenoxy]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-iodophenoxy]-N-(4-methylphenyl)acetamide (CID 126291163) is 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-iodophenoxy]-N-(4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-iodophenoxy]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)COc2ccc(C=Nn3c(C(C)C)nc4ccc(Br)cc4c3=O)cc2I)cc1.

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

The InChIKey is MOJLVWRRNOUTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrIN4O3/c1-16(2)26-32-23-10-7-19(28)13-21(23)27(35)33(26)30-14-18-6-11-24(22(29)12-18)36-15-25(34)31-20-8-4-17(3)5-9-20/h4-14,16H,15H2,1-3H3,(H,31,34).

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

2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-iodophenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 659.32 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-iodophenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126291163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).