2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]-N-(4-fluorophenyl)acetamide

C26H20Br2ClFN4O3 — CID 126295876

About 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]-N-(4-fluorophenyl)acetamide

2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 126295876) has the molecular formula C26H20Br2ClFN4O3 and a molecular weight of 650.73 g/mol. Its IUPAC name is 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]-N-(4-fluorophenyl)acetamide
• PubChem CID: 126295876
• Molecular Formula: C26H20Br2ClFN4O3
• Molecular Weight: 650.73 g/mol
• Exact Mass: 647.96
• IUPAC Name: 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]-N-(4-fluorophenyl)acetamide
• SMILES: CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)Nc2ccc(F)cc2)c(Br)c1
• InChI: InChI=1S/C26H20Br2ClFN4O3/c1-14(2)25-33-22-8-3-16(27)11-19(22)26(36)34(25)31-12-15-9-20(28)24(21(29)10-15)37-13-23(35)32-18-6-4-17(30)5-7-18/h3-12,14H,13H2,1-2H3,(H,32,35)
• InChIKey: HTGLIPGMLSYVKZ-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 85.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.73
LogP ≤ 5	6.74
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-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]-N-(4-fluorophenyl)acetamide (CID 126295876) is 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]-N-(4-fluorophenyl)acetamide.

What is the SMILES notation for 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]-N-(4-fluorophenyl)acetamide?

The canonical SMILES for 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]-N-(4-fluorophenyl)acetamide is CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)Nc2ccc(F)cc2)c(Br)c1.

What is the InChIKey of 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]-N-(4-fluorophenyl)acetamide?

The InChIKey is HTGLIPGMLSYVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Br2ClFN4O3/c1-14(2)25-33-22-8-3-16(27)11-19(22)26(36)34(25)31-12-15-9-20(28)24(21(29)10-15)37-13-23(35)32-18-6-4-17(30)5-7-18/h3-12,14H,13H2,1-2H3,(H,32,35).

What are the key properties of 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]-N-(4-fluorophenyl)acetamide?

2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 650.73 g/mol, XLogP of 6.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126295876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).