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

C26H21Br2N5O5 — CID 126316410

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

2-[4-bromo-2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-phenylacetamide (PubChem CID 126316410) has the molecular formula C26H21Br2N5O5 and a molecular weight of 643.29 g/mol. Its IUPAC name is 2-[4-bromo-2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[4-bromo-2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-phenylacetamide
• PubChem CID: 126316410
• Molecular Formula: C26H21Br2N5O5
• Molecular Weight: 643.29 g/mol
• Exact Mass: 640.99
• IUPAC Name: 2-[4-bromo-2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-phenylacetamide
• SMILES: CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCC(=O)Nc1ccccc1
• InChI: InChI=1S/C26H21Br2N5O5/c1-2-6-23-31-21-10-9-17(27)12-20(21)26(35)32(23)29-14-16-11-18(28)13-22(33(36)37)25(16)38-15-24(34)30-19-7-4-3-5-8-19/h3-5,7-14H,2,6,15H2,1H3,(H,30,34)
• InChIKey: SUDVIIASGTWADI-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 128.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.29
LogP ≤ 5	5.68
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-[4-bromo-2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-phenylacetamide?

The IUPAC name of 2-[4-bromo-2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-phenylacetamide (CID 126316410) is 2-[4-bromo-2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-phenylacetamide.

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

The canonical SMILES for 2-[4-bromo-2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-phenylacetamide is CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCC(=O)Nc1ccccc1.

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

The InChIKey is SUDVIIASGTWADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Br2N5O5/c1-2-6-23-31-21-10-9-17(27)12-20(21)26(35)32(23)29-14-16-11-18(28)13-22(33(36)37)25(16)38-15-24(34)30-19-7-4-3-5-8-19/h3-5,7-14H,2,6,15H2,1H3,(H,30,34).

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

2-[4-bromo-2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-phenylacetamide has a molecular weight of 643.29 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-phenylacetamide is sourced from PubChem (CID 126316410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).