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

C26H21BrClFN4O4 — CID 126309073

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

2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide (PubChem CID 126309073) has the molecular formula C26H21BrClFN4O4 and a molecular weight of 587.83 g/mol. Its IUPAC name is 2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide
• PubChem CID: 126309073
• Molecular Formula: C26H21BrClFN4O4
• Molecular Weight: 587.83 g/mol
• Exact Mass: 586.04
• IUPAC Name: 2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide
• SMILES: CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1OCC(=O)Nc1ccccc1F
• InChI: InChI=1S/C26H21BrClFN4O4/c1-3-23-31-20-9-8-16(27)11-18(20)26(35)33(23)30-13-15-10-17(28)12-22(36-2)25(15)37-14-24(34)32-21-7-5-4-6-19(21)29/h4-13H,3,14H2,1-2H3,(H,32,34)
• InChIKey: HFALMWZSYPDFET-UHFFFAOYSA-N
• XLogP: 5.42
• 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	587.83
LogP ≤ 5	5.42
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-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide?

The IUPAC name of 2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide (CID 126309073) is 2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide is CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1OCC(=O)Nc1ccccc1F.

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

The InChIKey is HFALMWZSYPDFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrClFN4O4/c1-3-23-31-20-9-8-16(27)11-18(20)26(35)33(23)30-13-15-10-17(28)12-22(36-2)25(15)37-14-24(34)32-21-7-5-4-6-19(21)29/h4-13H,3,14H2,1-2H3,(H,32,34).

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

2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide has a molecular weight of 587.83 g/mol, XLogP of 5.42, 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-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 126309073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).