2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(4-methylphenyl)acetamide

C26H22BrN5O5 — CID 126298995

About 2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(4-methylphenyl)acetamide

2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 126298995) has the molecular formula C26H22BrN5O5 and a molecular weight of 564.40 g/mol. Its IUPAC name is 2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(4-methylphenyl)acetamide
• PubChem CID: 126298995
• Molecular Formula: C26H22BrN5O5
• Molecular Weight: 564.40 g/mol
• Exact Mass: 563.08
• IUPAC Name: 2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(4-methylphenyl)acetamide
• SMILES: CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC(=O)Nc1ccc(C)cc1
• InChI: InChI=1S/C26H22BrN5O5/c1-3-23-30-21-12-9-18(27)13-20(21)26(34)31(23)28-14-17-5-4-6-22(32(35)36)25(17)37-15-24(33)29-19-10-7-16(2)8-11-19/h4-14H,3,15H2,1-2H3,(H,29,33)
• InChIKey: ICPAREFLMCWFED-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 128.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.40
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(4-methylphenyl)acetamide (CID 126298995) is 2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(4-methylphenyl)acetamide is CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC(=O)Nc1ccc(C)cc1.

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

The InChIKey is ICPAREFLMCWFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrN5O5/c1-3-23-30-21-12-9-18(27)13-20(21)26(34)31(23)28-14-17-5-4-6-22(32(35)36)25(17)37-15-24(33)29-19-10-7-16(2)8-11-19/h4-14H,3,15H2,1-2H3,(H,29,33).

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

2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 564.40 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126298995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).