ethyl 3-butyl-6-[3-[(3-nitrobenzoyl)amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate

C30H30N4O6 — CID 42661179

About ethyl 3-butyl-6-[3-[(3-nitrobenzoyl)amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate

ethyl 3-butyl-6-[3-[(3-nitrobenzoyl)amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42661179) has the molecular formula C30H30N4O6 and a molecular weight of 542.59 g/mol. Its IUPAC name is ethyl 3-butyl-6-[3-[(3-nitrobenzoyl)amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-butyl-6-[3-[(3-nitrobenzoyl)amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 42661179
• Molecular Formula: C30H30N4O6
• Molecular Weight: 542.59 g/mol
• Exact Mass: 542.22
• IUPAC Name: ethyl 3-butyl-6-[3-[(3-nitrobenzoyl)amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCCCN1C(=O)NC(c2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)C(C(=O)OCC)=C1c1ccccc1
• InChI: InChI=1S/C30H30N4O6/c1-3-5-17-33-27(20-11-7-6-8-12-20)25(29(36)40-4-2)26(32-30(33)37)21-13-9-15-23(18-21)31-28(35)22-14-10-16-24(19-22)34(38)39/h6-16,18-19,26H,3-5,17H2,1-2H3,(H,31,35)(H,32,37)
• InChIKey: UJMRXCDUPSCYSJ-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 130.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.59
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 ethyl 3-butyl-6-[3-[(3-nitrobenzoyl)amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl 3-butyl-6-[3-[(3-nitrobenzoyl)amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate (CID 42661179) is ethyl 3-butyl-6-[3-[(3-nitrobenzoyl)amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 3-butyl-6-[3-[(3-nitrobenzoyl)amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl 3-butyl-6-[3-[(3-nitrobenzoyl)amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate is CCCCN1C(=O)NC(c2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)C(C(=O)OCC)=C1c1ccccc1.

What is the InChIKey of ethyl 3-butyl-6-[3-[(3-nitrobenzoyl)amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is UJMRXCDUPSCYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O6/c1-3-5-17-33-27(20-11-7-6-8-12-20)25(29(36)40-4-2)26(32-30(33)37)21-13-9-15-23(18-21)31-28(35)22-14-10-16-24(19-22)34(38)39/h6-16,18-19,26H,3-5,17H2,1-2H3,(H,31,35)(H,32,37).

What are the key properties of ethyl 3-butyl-6-[3-[(3-nitrobenzoyl)amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate?

ethyl 3-butyl-6-[3-[(3-nitrobenzoyl)amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 542.59 g/mol, XLogP of 5.69, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-butyl-6-[3-[(3-nitrobenzoyl)amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42661179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).