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

C27H23Br2N5O5 — CID 126320513

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

2-[2-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 126320513) has the molecular formula C27H23Br2N5O5 and a molecular weight of 657.32 g/mol. Its IUPAC name is 2-[2-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(2-methylphenyl)acetamide
• PubChem CID: 126320513
• Molecular Formula: C27H23Br2N5O5
• Molecular Weight: 657.32 g/mol
• Exact Mass: 655.01
• IUPAC Name: 2-[2-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(2-methylphenyl)acetamide
• SMILES: CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(=O)Nc2ccccc2C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C27H23Br2N5O5/c1-3-6-24-31-22-10-9-18(28)13-19(22)27(36)33(24)30-14-17-11-20(29)26(23(12-17)34(37)38)39-15-25(35)32-21-8-5-4-7-16(21)2/h4-5,7-14H,3,6,15H2,1-2H3,(H,32,35)
• InChIKey: SKIHEANACKCCLO-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 128.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.32
LogP ≤ 5	5.99
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-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(2-methylphenyl)acetamide?

The IUPAC name of 2-[2-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(2-methylphenyl)acetamide (CID 126320513) is 2-[2-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(2-methylphenyl)acetamide.

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

The canonical SMILES for 2-[2-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(2-methylphenyl)acetamide is CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(=O)Nc2ccccc2C)c([N+](=O)[O-])c1.

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

The InChIKey is SKIHEANACKCCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Br2N5O5/c1-3-6-24-31-22-10-9-18(28)13-19(22)27(36)33(24)30-14-17-11-20(29)26(23(12-17)34(37)38)39-15-25(35)32-21-8-5-4-7-16(21)2/h4-5,7-14H,3,6,15H2,1-2H3,(H,32,35).

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

2-[2-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 657.32 g/mol, XLogP of 5.99, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 126320513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).