ethyl 6-[3-[(2,4-dimethoxyphenyl)carbamoylamino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate

C31H34N4O6 — CID 3975421

About ethyl 6-[3-[(2,4-dimethoxyphenyl)carbamoylamino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate

ethyl 6-[3-[(2,4-dimethoxyphenyl)carbamoylamino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 3975421) has the molecular formula C31H34N4O6 and a molecular weight of 558.64 g/mol. Its IUPAC name is ethyl 6-[3-[(2,4-dimethoxyphenyl)carbamoylamino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[3-[(2,4-dimethoxyphenyl)carbamoylamino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 3975421
• Molecular Formula: C31H34N4O6
• Molecular Weight: 558.64 g/mol
• Exact Mass: 558.25
• IUPAC Name: ethyl 6-[3-[(2,4-dimethoxyphenyl)carbamoylamino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCCN1C(=O)NC(c2cccc(NC(=O)Nc3ccc(OC)cc3OC)c2)C(C(=O)OCC)=C1c1ccccc1
• InChI: InChI=1S/C31H34N4O6/c1-5-17-35-28(20-11-8-7-9-12-20)26(29(36)41-6-2)27(34-31(35)38)21-13-10-14-22(18-21)32-30(37)33-24-16-15-23(39-3)19-25(24)40-4/h7-16,18-19,27H,5-6,17H2,1-4H3,(H,34,38)(H2,32,33,37)
• InChIKey: DULJCUURAAETLB-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 118.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.64
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 6-[3-[(2,4-dimethoxyphenyl)carbamoylamino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate (CID 3975421) is ethyl 6-[3-[(2,4-dimethoxyphenyl)carbamoylamino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl 6-[3-[(2,4-dimethoxyphenyl)carbamoylamino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate is CCCN1C(=O)NC(c2cccc(NC(=O)Nc3ccc(OC)cc3OC)c2)C(C(=O)OCC)=C1c1ccccc1.

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

The InChIKey is DULJCUURAAETLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O6/c1-5-17-35-28(20-11-8-7-9-12-20)26(29(36)41-6-2)27(34-31(35)38)21-13-10-14-22(18-21)32-30(37)33-24-16-15-23(39-3)19-25(24)40-4/h7-16,18-19,27H,5-6,17H2,1-4H3,(H,34,38)(H2,32,33,37).

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

ethyl 6-[3-[(2,4-dimethoxyphenyl)carbamoylamino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 558.64 g/mol, XLogP of 5.80, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[3-[(2,4-dimethoxyphenyl)carbamoylamino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 3975421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).