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

C36H43N3O4 — CID 42661230

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

ethyl 3-butyl-6-[3-[(4-hexylbenzoyl)amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42661230) has the molecular formula C36H43N3O4 and a molecular weight of 581.76 g/mol. Its IUPAC name is ethyl 3-butyl-6-[3-[(4-hexylbenzoyl)amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-butyl-6-[3-[(4-hexylbenzoyl)amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 42661230
• Molecular Formula: C36H43N3O4
• Molecular Weight: 581.76 g/mol
• Exact Mass: 581.33
• IUPAC Name: ethyl 3-butyl-6-[3-[(4-hexylbenzoyl)amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCCCCCc1ccc(C(=O)Nc2cccc(C3NC(=O)N(CCCC)C(c4ccccc4)=C3C(=O)OCC)c2)cc1
• InChI: InChI=1S/C36H43N3O4/c1-4-7-9-11-15-26-20-22-28(23-21-26)34(40)37-30-19-14-18-29(25-30)32-31(35(41)43-6-3)33(27-16-12-10-13-17-27)39(24-8-5-2)36(42)38-32/h10,12-14,16-23,25,32H,4-9,11,15,24H2,1-3H3,(H,37,40)(H,38,42)
• InChIKey: UOBHTSBKRPQXHI-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.76
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 3-butyl-6-[3-[(4-hexylbenzoyl)amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate (CID 42661230) is ethyl 3-butyl-6-[3-[(4-hexylbenzoyl)amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl 3-butyl-6-[3-[(4-hexylbenzoyl)amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate is CCCCCCc1ccc(C(=O)Nc2cccc(C3NC(=O)N(CCCC)C(c4ccccc4)=C3C(=O)OCC)c2)cc1.

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

The InChIKey is UOBHTSBKRPQXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N3O4/c1-4-7-9-11-15-26-20-22-28(23-21-26)34(40)37-30-19-14-18-29(25-30)32-31(35(41)43-6-3)33(27-16-12-10-13-17-27)39(24-8-5-2)36(42)38-32/h10,12-14,16-23,25,32H,4-9,11,15,24H2,1-3H3,(H,37,40)(H,38,42).

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

ethyl 3-butyl-6-[3-[(4-hexylbenzoyl)amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 581.76 g/mol, XLogP of 7.90, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-butyl-6-[3-[(4-hexylbenzoyl)amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42661230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).