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

C26H20Br2ClFN4O4 — CID 126296773

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

2-[3-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 126296773) has the molecular formula C26H20Br2ClFN4O4 and a molecular weight of 666.73 g/mol. Its IUPAC name is 2-[3-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide
• PubChem CID: 126296773
• Molecular Formula: C26H20Br2ClFN4O4
• Molecular Weight: 666.73 g/mol
• Exact Mass: 663.95
• IUPAC Name: 2-[3-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide
• SMILES: CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1OCC(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C26H20Br2ClFN4O4/c1-3-37-21-10-15(12-31-34-14(2)32-20-9-4-16(27)11-19(20)26(34)36)23(28)24(29)25(21)38-13-22(35)33-18-7-5-17(30)6-8-18/h4-12H,3,13H2,1-2H3,(H,33,35)
• InChIKey: MNMIZVCIATUYBI-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 94.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.73
LogP ≤ 5	6.32
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-[3-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[3-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide (CID 126296773) is 2-[3-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[3-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide is CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1OCC(=O)Nc1ccc(F)cc1.

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

The InChIKey is MNMIZVCIATUYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Br2ClFN4O4/c1-3-37-21-10-15(12-31-34-14(2)32-20-9-4-16(27)11-19(20)26(34)36)23(28)24(29)25(21)38-13-22(35)33-18-7-5-17(30)6-8-18/h4-12H,3,13H2,1-2H3,(H,33,35).

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

2-[3-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 666.73 g/mol, XLogP of 6.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126296773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).