ethyl 4-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-2-oxo-6-(3-phenoxyphenyl)-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate

C35H38N4O6 — CID 42823428

About ethyl 4-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-2-oxo-6-(3-phenoxyphenyl)-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate

ethyl 4-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-2-oxo-6-(3-phenoxyphenyl)-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42823428) has the molecular formula C35H38N4O6 and a molecular weight of 610.71 g/mol. Its IUPAC name is ethyl 4-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-2-oxo-6-(3-phenoxyphenyl)-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-2-oxo-6-(3-phenoxyphenyl)-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 42823428
• Molecular Formula: C35H38N4O6
• Molecular Weight: 610.71 g/mol
• Exact Mass: 610.28
• IUPAC Name: ethyl 4-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-2-oxo-6-(3-phenoxyphenyl)-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
• SMILES: C=CCN1C(=O)NC(c2cccc(Oc3ccccc3)c2)C(C(=O)OCC)=C1CN1CCN(C(=O)c2ccc(OC)cc2)CC1
• InChI: InChI=1S/C35H38N4O6/c1-4-18-39-30(24-37-19-21-38(22-20-37)33(40)25-14-16-27(43-3)17-15-25)31(34(41)44-5-2)32(36-35(39)42)26-10-9-13-29(23-26)45-28-11-7-6-8-12-28/h4,6-17,23,32H,1,5,18-22,24H2,2-3H3,(H,36,42)
• InChIKey: YWYZESYGIUAFNN-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 100.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.71
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-2-oxo-6-(3-phenoxyphenyl)-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl 4-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-2-oxo-6-(3-phenoxyphenyl)-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (CID 42823428) is ethyl 4-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-2-oxo-6-(3-phenoxyphenyl)-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 4-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-2-oxo-6-(3-phenoxyphenyl)-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl 4-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-2-oxo-6-(3-phenoxyphenyl)-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate is C=CCN1C(=O)NC(c2cccc(Oc3ccccc3)c2)C(C(=O)OCC)=C1CN1CCN(C(=O)c2ccc(OC)cc2)CC1.

What is the InChIKey of ethyl 4-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-2-oxo-6-(3-phenoxyphenyl)-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is YWYZESYGIUAFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N4O6/c1-4-18-39-30(24-37-19-21-38(22-20-37)33(40)25-14-16-27(43-3)17-15-25)31(34(41)44-5-2)32(36-35(39)42)26-10-9-13-29(23-26)45-28-11-7-6-8-12-28/h4,6-17,23,32H,1,5,18-22,24H2,2-3H3,(H,36,42).

What are the key properties of ethyl 4-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-2-oxo-6-(3-phenoxyphenyl)-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?

ethyl 4-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-2-oxo-6-(3-phenoxyphenyl)-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 610.71 g/mol, XLogP of 5.01, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-2-oxo-6-(3-phenoxyphenyl)-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42823428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).