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

C28H31FN4O4 — CID 42823447

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

ethyl 4-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-2-oxo-6-phenyl-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42823447) has the molecular formula C28H31FN4O4 and a molecular weight of 506.58 g/mol. Its IUPAC name is ethyl 4-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-2-oxo-6-phenyl-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-2-oxo-6-phenyl-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 42823447
• Molecular Formula: C28H31FN4O4
• Molecular Weight: 506.58 g/mol
• Exact Mass: 506.23
• IUPAC Name: ethyl 4-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-2-oxo-6-phenyl-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
• SMILES: C=CCN1C(=O)NC(c2ccccc2)C(C(=O)OCC)=C1CN1CCN(C(=O)c2ccc(F)cc2)CC1
• InChI: InChI=1S/C28H31FN4O4/c1-3-14-33-23(19-31-15-17-32(18-16-31)26(34)21-10-12-22(29)13-11-21)24(27(35)37-4-2)25(30-28(33)36)20-8-6-5-7-9-20/h3,5-13,25H,1,4,14-19H2,2H3,(H,30,36)
• InChIKey: KJDORZJFQPQBBM-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.58
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-fluorobenzoyl)piperazin-1-yl]methyl]-2-oxo-6-phenyl-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl 4-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-2-oxo-6-phenyl-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (CID 42823447) is ethyl 4-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-2-oxo-6-phenyl-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl 4-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-2-oxo-6-phenyl-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate is C=CCN1C(=O)NC(c2ccccc2)C(C(=O)OCC)=C1CN1CCN(C(=O)c2ccc(F)cc2)CC1.

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

The InChIKey is KJDORZJFQPQBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O4/c1-3-14-33-23(19-31-15-17-32(18-16-31)26(34)21-10-12-22(29)13-11-21)24(27(35)37-4-2)25(30-28(33)36)20-8-6-5-7-9-20/h3,5-13,25H,1,4,14-19H2,2H3,(H,30,36).

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

ethyl 4-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-2-oxo-6-phenyl-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 506.58 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-2-oxo-6-phenyl-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42823447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).