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

C26H29FN4O5 — CID 42823561

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

ethyl 6-(4-fluorophenyl)-4-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42823561) has the molecular formula C26H29FN4O5 and a molecular weight of 496.54 g/mol. Its IUPAC name is ethyl 6-(4-fluorophenyl)-4-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-(4-fluorophenyl)-4-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 42823561
• Molecular Formula: C26H29FN4O5
• Molecular Weight: 496.54 g/mol
• Exact Mass: 496.21
• IUPAC Name: ethyl 6-(4-fluorophenyl)-4-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
• SMILES: C=CCN1C(=O)NC(c2ccc(F)cc2)C(C(=O)OCC)=C1CN1CCN(C(=O)c2ccco2)CC1
• InChI: InChI=1S/C26H29FN4O5/c1-3-11-31-20(17-29-12-14-30(15-13-29)24(32)21-6-5-16-36-21)22(25(33)35-4-2)23(28-26(31)34)18-7-9-19(27)10-8-18/h3,5-10,16,23H,1,4,11-15,17H2,2H3,(H,28,34)
• InChIKey: ORQXXHXAJHRPOG-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 95.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.54
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 6-(4-fluorophenyl)-4-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (CID 42823561) is ethyl 6-(4-fluorophenyl)-4-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl 6-(4-fluorophenyl)-4-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate is C=CCN1C(=O)NC(c2ccc(F)cc2)C(C(=O)OCC)=C1CN1CCN(C(=O)c2ccco2)CC1.

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

The InChIKey is ORQXXHXAJHRPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O5/c1-3-11-31-20(17-29-12-14-30(15-13-29)24(32)21-6-5-16-36-21)22(25(33)35-4-2)23(28-26(31)34)18-7-9-19(27)10-8-18/h3,5-10,16,23H,1,4,11-15,17H2,2H3,(H,28,34).

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

ethyl 6-(4-fluorophenyl)-4-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 496.54 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-(4-fluorophenyl)-4-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42823561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).