3-[3-[acetyl(benzyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid

C24H26N4O6 — CID 91568547

About 3-[3-[acetyl(benzyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid

3-[3-[acetyl(benzyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid (PubChem CID 91568547) has the molecular formula C24H26N4O6 and a molecular weight of 466.49 g/mol. Its IUPAC name is 3-[3-[acetyl(benzyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[3-[acetyl(benzyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid
• PubChem CID: 91568547
• Molecular Formula: C24H26N4O6
• Molecular Weight: 466.49 g/mol
• Exact Mass: 466.19
• IUPAC Name: 3-[3-[acetyl(benzyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid
• SMILES: CC(=O)N(CCCN1C(=O)N=C(C)C(C(=O)O)C1c1cccc([N+](=O)[O-])c1)Cc1ccccc1
• InChI: InChI=1S/C24H26N4O6/c1-16-21(23(30)31)22(19-10-6-11-20(14-19)28(33)34)27(24(32)25-16)13-7-12-26(17(2)29)15-18-8-4-3-5-9-18/h3-6,8-11,14,21-22H,7,12-13,15H2,1-2H3,(H,30,31)
• InChIKey: DGJKUTJGENYQSM-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 133.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.49
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 3-[3-[acetyl(benzyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid?

The IUPAC name of 3-[3-[acetyl(benzyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid (CID 91568547) is 3-[3-[acetyl(benzyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid.

What is the SMILES notation for 3-[3-[acetyl(benzyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid?

The canonical SMILES for 3-[3-[acetyl(benzyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid is CC(=O)N(CCCN1C(=O)N=C(C)C(C(=O)O)C1c1cccc([N+](=O)[O-])c1)Cc1ccccc1.

What is the InChIKey of 3-[3-[acetyl(benzyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid?

The InChIKey is DGJKUTJGENYQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O6/c1-16-21(23(30)31)22(19-10-6-11-20(14-19)28(33)34)27(24(32)25-16)13-7-12-26(17(2)29)15-18-8-4-3-5-9-18/h3-6,8-11,14,21-22H,7,12-13,15H2,1-2H3,(H,30,31).

What are the key properties of 3-[3-[acetyl(benzyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid?

3-[3-[acetyl(benzyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid has a molecular weight of 466.49 g/mol, XLogP of 3.67, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[acetyl(benzyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid is sourced from PubChem (CID 91568547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).