N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-butyl-4-nitrobenzamide

C29H29BrN4O6 — CID 42657685

About N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-butyl-4-nitrobenzamide

N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-butyl-4-nitrobenzamide (PubChem CID 42657685) has the molecular formula C29H29BrN4O6 and a molecular weight of 609.48 g/mol. Its IUPAC name is N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-butyl-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-butyl-4-nitrobenzamide
• PubChem CID: 42657685
• Molecular Formula: C29H29BrN4O6
• Molecular Weight: 609.48 g/mol
• Exact Mass: 608.13
• IUPAC Name: N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-butyl-4-nitrobenzamide
• SMILES: CCCCN(C(=O)c1ccc([N+](=O)[O-])cc1)C(C)c1nc2ccccc2c(=O)n1-c1cc(OC)cc(OC)c1Br
• InChI: InChI=1S/C29H29BrN4O6/c1-5-6-15-32(28(35)19-11-13-20(14-12-19)34(37)38)18(2)27-31-23-10-8-7-9-22(23)29(36)33(27)24-16-21(39-3)17-25(40-4)26(24)30/h7-14,16-18H,5-6,15H2,1-4H3
• InChIKey: NZXSGZXOVJJQJD-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 116.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.48
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-butyl-4-nitrobenzamide?

The IUPAC name of N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-butyl-4-nitrobenzamide (CID 42657685) is N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-butyl-4-nitrobenzamide.

What is the SMILES notation for N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-butyl-4-nitrobenzamide?

The canonical SMILES for N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-butyl-4-nitrobenzamide is CCCCN(C(=O)c1ccc([N+](=O)[O-])cc1)C(C)c1nc2ccccc2c(=O)n1-c1cc(OC)cc(OC)c1Br.

What is the InChIKey of N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-butyl-4-nitrobenzamide?

The InChIKey is NZXSGZXOVJJQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BrN4O6/c1-5-6-15-32(28(35)19-11-13-20(14-12-19)34(37)38)18(2)27-31-23-10-8-7-9-22(23)29(36)33(27)24-16-21(39-3)17-25(40-4)26(24)30/h7-14,16-18H,5-6,15H2,1-4H3.

What are the key properties of N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-butyl-4-nitrobenzamide?

N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-butyl-4-nitrobenzamide has a molecular weight of 609.48 g/mol, XLogP of 6.08, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-butyl-4-nitrobenzamide is sourced from PubChem (CID 42657685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).