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

C32H35N3O6 — CID 98411054

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

ethyl (6R)-3-butyl-6-[3-[(3,5-dimethoxybenzoyl)amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 98411054) has the molecular formula C32H35N3O6 and a molecular weight of 557.65 g/mol. Its IUPAC name is ethyl (6R)-3-butyl-6-[3-[(3,5-dimethoxybenzoyl)amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6R)-3-butyl-6-[3-[(3,5-dimethoxybenzoyl)amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 98411054
• Molecular Formula: C32H35N3O6
• Molecular Weight: 557.65 g/mol
• Exact Mass: 557.25
• IUPAC Name: ethyl (6R)-3-butyl-6-[3-[(3,5-dimethoxybenzoyl)amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCCCN1C(=O)N[C@H](c2cccc(NC(=O)c3cc(OC)cc(OC)c3)c2)C(C(=O)OCC)=C1c1ccccc1
• InChI: InChI=1S/C32H35N3O6/c1-5-7-16-35-29(21-12-9-8-10-13-21)27(31(37)41-6-2)28(34-32(35)38)22-14-11-15-24(17-22)33-30(36)23-18-25(39-3)20-26(19-23)40-4/h8-15,17-20,28H,5-7,16H2,1-4H3,(H,33,36)(H,34,38)/t28-/m1/s1
• InChIKey: ZTALQFOOIFCUSE-MUUNZHRXSA-N
• XLogP: 5.80
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.65
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl (6R)-3-butyl-6-[3-[(3,5-dimethoxybenzoyl)amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate (CID 98411054) is ethyl (6R)-3-butyl-6-[3-[(3,5-dimethoxybenzoyl)amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl (6R)-3-butyl-6-[3-[(3,5-dimethoxybenzoyl)amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate is CCCCN1C(=O)N[C@H](c2cccc(NC(=O)c3cc(OC)cc(OC)c3)c2)C(C(=O)OCC)=C1c1ccccc1.

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

The InChIKey is ZTALQFOOIFCUSE-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H35N3O6/c1-5-7-16-35-29(21-12-9-8-10-13-21)27(31(37)41-6-2)28(34-32(35)38)22-14-11-15-24(17-22)33-30(36)23-18-25(39-3)20-26(19-23)40-4/h8-15,17-20,28H,5-7,16H2,1-4H3,(H,33,36)(H,34,38)/t28-/m1/s1.

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

ethyl (6R)-3-butyl-6-[3-[(3,5-dimethoxybenzoyl)amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 557.65 g/mol, XLogP of 5.80, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6R)-3-butyl-6-[3-[(3,5-dimethoxybenzoyl)amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 98411054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).