2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-iodophenoxy]-N-(2-fluorophenyl)acetamide

C26H21BrFIN4O3 — CID 126333143

About 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-iodophenoxy]-N-(2-fluorophenyl)acetamide

2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-iodophenoxy]-N-(2-fluorophenyl)acetamide (PubChem CID 126333143) has the molecular formula C26H21BrFIN4O3 and a molecular weight of 663.29 g/mol. Its IUPAC name is 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-iodophenoxy]-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-iodophenoxy]-N-(2-fluorophenyl)acetamide
• PubChem CID: 126333143
• Molecular Formula: C26H21BrFIN4O3
• Molecular Weight: 663.29 g/mol
• Exact Mass: 661.98
• IUPAC Name: 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-iodophenoxy]-N-(2-fluorophenyl)acetamide
• SMILES: CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)Nc2ccccc2F)c(I)c1
• InChI: InChI=1S/C26H21BrFIN4O3/c1-2-5-24-31-21-10-9-17(27)13-18(21)26(35)33(24)30-14-16-8-11-23(20(29)12-16)36-15-25(34)32-22-7-4-3-6-19(22)28/h3-4,6-14H,2,5,15H2,1H3,(H,32,34)
• InChIKey: PTAUNSIEYKMUSB-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 85.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.29
LogP ≤ 5	5.75
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-propylquinazolin-3-yl)iminomethyl]-2-iodophenoxy]-N-(2-fluorophenyl)acetamide?

The IUPAC name of 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-iodophenoxy]-N-(2-fluorophenyl)acetamide (CID 126333143) is 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-iodophenoxy]-N-(2-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-iodophenoxy]-N-(2-fluorophenyl)acetamide is CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)Nc2ccccc2F)c(I)c1.

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

The InChIKey is PTAUNSIEYKMUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrFIN4O3/c1-2-5-24-31-21-10-9-17(27)13-18(21)26(35)33(24)30-14-16-8-11-23(20(29)12-16)36-15-25(34)32-22-7-4-3-6-19(22)28/h3-4,6-14H,2,5,15H2,1H3,(H,32,34).

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

2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-iodophenoxy]-N-(2-fluorophenyl)acetamide has a molecular weight of 663.29 g/mol, XLogP of 5.75, 8 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-propylquinazolin-3-yl)iminomethyl]-2-iodophenoxy]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 126333143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).