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

C24H17BrClN5O5 — CID 126283997

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

2-[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(4-chlorophenyl)acetamide (PubChem CID 126283997) has the molecular formula C24H17BrClN5O5 and a molecular weight of 570.79 g/mol. Its IUPAC name is 2-[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(4-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(4-chlorophenyl)acetamide
• PubChem CID: 126283997
• Molecular Formula: C24H17BrClN5O5
• Molecular Weight: 570.79 g/mol
• Exact Mass: 569.01
• IUPAC Name: 2-[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(4-chlorophenyl)acetamide
• SMILES: Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC(=O)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C24H17BrClN5O5/c1-14-28-20-10-5-16(25)11-19(20)24(33)30(14)27-12-15-3-2-4-21(31(34)35)23(15)36-13-22(32)29-18-8-6-17(26)7-9-18/h2-12H,13H2,1H3,(H,29,32)
• InChIKey: CVOKCVHHFAQQFQ-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 128.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.79
LogP ≤ 5	4.93
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-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(4-chlorophenyl)acetamide?

The IUPAC name of 2-[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(4-chlorophenyl)acetamide (CID 126283997) is 2-[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(4-chlorophenyl)acetamide.

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

The canonical SMILES for 2-[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(4-chlorophenyl)acetamide is Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC(=O)Nc1ccc(Cl)cc1.

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

The InChIKey is CVOKCVHHFAQQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrClN5O5/c1-14-28-20-10-5-16(25)11-19(20)24(33)30(14)27-12-15-3-2-4-21(31(34)35)23(15)36-13-22(32)29-18-8-6-17(26)7-9-18/h2-12H,13H2,1H3,(H,29,32).

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

2-[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(4-chlorophenyl)acetamide has a molecular weight of 570.79 g/mol, XLogP of 4.93, 7 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-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 126283997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).