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

C26H21BrClFN4O4 — CID 126288301

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

2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 126288301) has the molecular formula C26H21BrClFN4O4 and a molecular weight of 587.83 g/mol. Its IUPAC name is 2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
• PubChem CID: 126288301
• Molecular Formula: C26H21BrClFN4O4
• Molecular Weight: 587.83 g/mol
• Exact Mass: 586.04
• IUPAC Name: 2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
• SMILES: CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)Nc2ccc(F)cc2)c(OC)c1
• InChI: InChI=1S/C26H21BrClFN4O4/c1-3-23-32-21-9-4-16(27)12-19(21)26(35)33(23)30-13-15-10-20(28)25(22(11-15)36-2)37-14-24(34)31-18-7-5-17(29)6-8-18/h4-13H,3,14H2,1-2H3,(H,31,34)
• InChIKey: OEHYGMKLFYMMCW-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-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide (CID 126288301) is 2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide is CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)Nc2ccc(F)cc2)c(OC)c1.

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

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

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

2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]-N-(4-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-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126288301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).