ethyl (6S)-3-butyl-6-[3-[(2,3-dichlorophenyl)carbamoylamino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate

C30H30Cl2N4O4 — CID 98411036

About ethyl (6S)-3-butyl-6-[3-[(2,3-dichlorophenyl)carbamoylamino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate

ethyl (6S)-3-butyl-6-[3-[(2,3-dichlorophenyl)carbamoylamino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 98411036) has the molecular formula C30H30Cl2N4O4 and a molecular weight of 581.50 g/mol. Its IUPAC name is ethyl (6S)-3-butyl-6-[3-[(2,3-dichlorophenyl)carbamoylamino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6S)-3-butyl-6-[3-[(2,3-dichlorophenyl)carbamoylamino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 98411036
• Molecular Formula: C30H30Cl2N4O4
• Molecular Weight: 581.50 g/mol
• Exact Mass: 580.16
• IUPAC Name: ethyl (6S)-3-butyl-6-[3-[(2,3-dichlorophenyl)carbamoylamino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCCCN1C(=O)N[C@@H](c2cccc(NC(=O)Nc3cccc(Cl)c3Cl)c2)C(C(=O)OCC)=C1c1ccccc1
• InChI: InChI=1S/C30H30Cl2N4O4/c1-3-5-17-36-27(19-11-7-6-8-12-19)24(28(37)40-4-2)26(35-30(36)39)20-13-9-14-21(18-20)33-29(38)34-23-16-10-15-22(31)25(23)32/h6-16,18,26H,3-5,17H2,1-2H3,(H,35,39)(H2,33,34,38)/t26-/m0/s1
• InChIKey: IFPAAUXNLPUYRQ-SANMLTNESA-N
• XLogP: 7.48
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.50
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of ethyl (6S)-3-butyl-6-[3-[(2,3-dichlorophenyl)carbamoylamino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate (CID 98411036) is ethyl (6S)-3-butyl-6-[3-[(2,3-dichlorophenyl)carbamoylamino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl (6S)-3-butyl-6-[3-[(2,3-dichlorophenyl)carbamoylamino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate is CCCCN1C(=O)N[C@@H](c2cccc(NC(=O)Nc3cccc(Cl)c3Cl)c2)C(C(=O)OCC)=C1c1ccccc1.

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

The InChIKey is IFPAAUXNLPUYRQ-SANMLTNESA-N. The full InChI is InChI=1S/C30H30Cl2N4O4/c1-3-5-17-36-27(19-11-7-6-8-12-19)24(28(37)40-4-2)26(35-30(36)39)20-13-9-14-21(18-20)33-29(38)34-23-16-10-15-22(31)25(23)32/h6-16,18,26H,3-5,17H2,1-2H3,(H,35,39)(H2,33,34,38)/t26-/m0/s1.

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

ethyl (6S)-3-butyl-6-[3-[(2,3-dichlorophenyl)carbamoylamino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 581.50 g/mol, XLogP of 7.48, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6S)-3-butyl-6-[3-[(2,3-dichlorophenyl)carbamoylamino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 98411036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).