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

C27H30ClFN4O3 — CID 42821615

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

ethyl 6-(4-chlorophenyl)-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42821615) has the molecular formula C27H30ClFN4O3 and a molecular weight of 513.01 g/mol. Its IUPAC name is ethyl 6-(4-chlorophenyl)-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-(4-chlorophenyl)-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 42821615
• Molecular Formula: C27H30ClFN4O3
• Molecular Weight: 513.01 g/mol
• Exact Mass: 512.20
• IUPAC Name: ethyl 6-(4-chlorophenyl)-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
• SMILES: C=CCN1C(=O)NC(c2ccc(Cl)cc2)C(C(=O)OCC)=C1CN1CCN(c2ccccc2F)CC1
• InChI: InChI=1S/C27H30ClFN4O3/c1-3-13-33-23(18-31-14-16-32(17-15-31)22-8-6-5-7-21(22)29)24(26(34)36-4-2)25(30-27(33)35)19-9-11-20(28)12-10-19/h3,5-12,25H,1,4,13-18H2,2H3,(H,30,35)
• InChIKey: CVLXXINMSAPPHD-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.01
LogP ≤ 5	4.37
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 6-(4-chlorophenyl)-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl 6-(4-chlorophenyl)-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (CID 42821615) is ethyl 6-(4-chlorophenyl)-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl 6-(4-chlorophenyl)-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate is C=CCN1C(=O)NC(c2ccc(Cl)cc2)C(C(=O)OCC)=C1CN1CCN(c2ccccc2F)CC1.

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

The InChIKey is CVLXXINMSAPPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN4O3/c1-3-13-33-23(18-31-14-16-32(17-15-31)22-8-6-5-7-21(22)29)24(26(34)36-4-2)25(30-27(33)35)19-9-11-20(28)12-10-19/h3,5-12,25H,1,4,13-18H2,2H3,(H,30,35).

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

ethyl 6-(4-chlorophenyl)-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 513.01 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-(4-chlorophenyl)-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42821615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).