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

C25H20BrFN4O3 — CID 126311373

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

2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide (PubChem CID 126311373) has the molecular formula C25H20BrFN4O3 and a molecular weight of 523.36 g/mol. Its IUPAC name is 2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide
• PubChem CID: 126311373
• Molecular Formula: C25H20BrFN4O3
• Molecular Weight: 523.36 g/mol
• Exact Mass: 522.07
• IUPAC Name: 2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide
• SMILES: CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(=O)Nc1ccccc1F
• InChI: InChI=1S/C25H20BrFN4O3/c1-2-23-29-20-12-11-17(26)13-18(20)25(33)31(23)28-14-16-7-3-6-10-22(16)34-15-24(32)30-21-9-5-4-8-19(21)27/h3-14H,2,15H2,1H3,(H,30,32)
• InChIKey: MKQNSBQVVMSZNG-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 85.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.36
LogP ≤ 5	4.76
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-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide?

The IUPAC name of 2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide (CID 126311373) is 2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide is CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(=O)Nc1ccccc1F.

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

The InChIKey is MKQNSBQVVMSZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrFN4O3/c1-2-23-29-20-12-11-17(26)13-18(20)25(33)31(23)28-14-16-7-3-6-10-22(16)34-15-24(32)30-21-9-5-4-8-19(21)27/h3-14H,2,15H2,1H3,(H,30,32).

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

2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide has a molecular weight of 523.36 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 126311373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).