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

C28H25BrFN5O6 — CID 126307825

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

2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide (PubChem CID 126307825) has the molecular formula C28H25BrFN5O6 and a molecular weight of 626.44 g/mol. Its IUPAC name is 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide
• PubChem CID: 126307825
• Molecular Formula: C28H25BrFN5O6
• Molecular Weight: 626.44 g/mol
• Exact Mass: 625.10
• IUPAC Name: 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide
• SMILES: CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1ccccc1F
• InChI: InChI=1S/C28H25BrFN5O6/c1-4-40-24-12-17(14-31-34-27(16(2)3)33-21-10-9-18(29)13-19(21)28(34)37)11-23(35(38)39)26(24)41-15-25(36)32-22-8-6-5-7-20(22)30/h5-14,16H,4,15H2,1-3H3,(H,32,36)
• InChIKey: BRYCKPGQWDICML-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 137.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.44
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide?

The IUPAC name of 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide (CID 126307825) is 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide is CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1ccccc1F.

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

The InChIKey is BRYCKPGQWDICML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrFN5O6/c1-4-40-24-12-17(14-31-34-27(16(2)3)33-21-10-9-18(29)13-19(21)28(34)37)11-23(35(38)39)26(24)41-15-25(36)32-22-8-6-5-7-20(22)30/h5-14,16H,4,15H2,1-3H3,(H,32,36).

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

2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide has a molecular weight of 626.44 g/mol, XLogP of 5.63, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 126307825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).