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

C28H34ClN3O4 — CID 42661188

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

ethyl 3-butyl-6-[3-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42661188) has the molecular formula C28H34ClN3O4 and a molecular weight of 512.05 g/mol. Its IUPAC name is ethyl 3-butyl-6-[3-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-butyl-6-[3-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 42661188
• Molecular Formula: C28H34ClN3O4
• Molecular Weight: 512.05 g/mol
• Exact Mass: 511.22
• IUPAC Name: ethyl 3-butyl-6-[3-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCCCN1C(=O)NC(c2cccc(NC(=O)C(C)(C)CCl)c2)C(C(=O)OCC)=C1c1ccccc1
• InChI: InChI=1S/C28H34ClN3O4/c1-5-7-16-32-24(19-12-9-8-10-13-19)22(25(33)36-6-2)23(31-27(32)35)20-14-11-15-21(17-20)30-26(34)28(3,4)18-29/h8-15,17,23H,5-7,16,18H2,1-4H3,(H,30,34)(H,31,35)
• InChIKey: RKQBQAALYODXSM-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.05
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 3-butyl-6-[3-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate (CID 42661188) is ethyl 3-butyl-6-[3-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate.

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

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

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

The InChIKey is RKQBQAALYODXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN3O4/c1-5-7-16-32-24(19-12-9-8-10-13-19)22(25(33)36-6-2)23(31-27(32)35)20-14-11-15-21(17-20)30-26(34)28(3,4)18-29/h8-15,17,23H,5-7,16,18H2,1-4H3,(H,30,34)(H,31,35).

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

ethyl 3-butyl-6-[3-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 512.05 g/mol, XLogP of 5.73, 10 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-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42661188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).