2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]-N-(2-fluorophenyl)acetamide

C27H23BrFIN4O3 — CID 126288418

About 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]-N-(2-fluorophenyl)acetamide

2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]-N-(2-fluorophenyl)acetamide (PubChem CID 126288418) has the molecular formula C27H23BrFIN4O3 and a molecular weight of 677.31 g/mol. Its IUPAC name is 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]-N-(2-fluorophenyl)acetamide
• PubChem CID: 126288418
• Molecular Formula: C27H23BrFIN4O3
• Molecular Weight: 677.31 g/mol
• Exact Mass: 676.00
• IUPAC Name: 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]-N-(2-fluorophenyl)acetamide
• SMILES: CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)Nc2ccccc2F)c(I)c1
• InChI: InChI=1S/C27H23BrFIN4O3/c1-27(2,3)26-33-21-10-9-17(28)13-18(21)25(36)34(26)31-14-16-8-11-23(20(30)12-16)37-15-24(35)32-22-7-5-4-6-19(22)29/h4-14H,15H2,1-3H3,(H,32,35)
• InChIKey: MYLLDXMBKYUVPB-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 85.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.31
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-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]-N-(2-fluorophenyl)acetamide?

The IUPAC name of 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]-N-(2-fluorophenyl)acetamide (CID 126288418) is 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]-N-(2-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]-N-(2-fluorophenyl)acetamide is CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)Nc2ccccc2F)c(I)c1.

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

The InChIKey is MYLLDXMBKYUVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrFIN4O3/c1-27(2,3)26-33-21-10-9-17(28)13-18(21)25(36)34(26)31-14-16-8-11-23(20(30)12-16)37-15-24(35)32-22-7-5-4-6-19(22)29/h4-14H,15H2,1-3H3,(H,32,35).

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

2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]-N-(2-fluorophenyl)acetamide has a molecular weight of 677.31 g/mol, XLogP of 6.10, 6 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-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 126288418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).