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

C32H36N4O6 — CID 3943964

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

ethyl 3-butyl-6-[3-[(3,5-dimethoxyphenyl)carbamoylamino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 3943964) has the molecular formula C32H36N4O6 and a molecular weight of 572.66 g/mol. Its IUPAC name is ethyl 3-butyl-6-[3-[(3,5-dimethoxyphenyl)carbamoylamino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-butyl-6-[3-[(3,5-dimethoxyphenyl)carbamoylamino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 3943964
• Molecular Formula: C32H36N4O6
• Molecular Weight: 572.66 g/mol
• Exact Mass: 572.26
• IUPAC Name: ethyl 3-butyl-6-[3-[(3,5-dimethoxyphenyl)carbamoylamino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCCCN1C(=O)NC(c2cccc(NC(=O)Nc3cc(OC)cc(OC)c3)c2)C(C(=O)OCC)=C1c1ccccc1
• InChI: InChI=1S/C32H36N4O6/c1-5-7-16-36-29(21-12-9-8-10-13-21)27(30(37)42-6-2)28(35-32(36)39)22-14-11-15-23(17-22)33-31(38)34-24-18-25(40-3)20-26(19-24)41-4/h8-15,17-20,28H,5-7,16H2,1-4H3,(H,35,39)(H2,33,34,38)
• InChIKey: BAYCNEXSIGUUAE-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 118.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.66
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 3-butyl-6-[3-[(3,5-dimethoxyphenyl)carbamoylamino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate (CID 3943964) is ethyl 3-butyl-6-[3-[(3,5-dimethoxyphenyl)carbamoylamino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl 3-butyl-6-[3-[(3,5-dimethoxyphenyl)carbamoylamino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate is CCCCN1C(=O)NC(c2cccc(NC(=O)Nc3cc(OC)cc(OC)c3)c2)C(C(=O)OCC)=C1c1ccccc1.

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

The InChIKey is BAYCNEXSIGUUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O6/c1-5-7-16-36-29(21-12-9-8-10-13-21)27(30(37)42-6-2)28(35-32(36)39)22-14-11-15-23(17-22)33-31(38)34-24-18-25(40-3)20-26(19-24)41-4/h8-15,17-20,28H,5-7,16H2,1-4H3,(H,35,39)(H2,33,34,38).

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

ethyl 3-butyl-6-[3-[(3,5-dimethoxyphenyl)carbamoylamino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 572.66 g/mol, XLogP of 6.19, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-butyl-6-[3-[(3,5-dimethoxyphenyl)carbamoylamino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 3943964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).