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

C27H31ClN4O5S — CID 42822484

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

ethyl 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-6-(4-chlorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42822484) has the molecular formula C27H31ClN4O5S and a molecular weight of 559.09 g/mol. Its IUPAC name is ethyl 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-6-(4-chlorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-6-(4-chlorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 42822484
• Molecular Formula: C27H31ClN4O5S
• Molecular Weight: 559.09 g/mol
• Exact Mass: 558.17
• IUPAC Name: ethyl 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-6-(4-chlorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
• SMILES: C=CCN1C(=O)NC(c2ccc(Cl)cc2)C(C(=O)OCC)=C1CN1CCN(S(=O)(=O)c2ccccc2)CC1
• InChI: InChI=1S/C27H31ClN4O5S/c1-3-14-32-23(19-30-15-17-31(18-16-30)38(35,36)22-8-6-5-7-9-22)24(26(33)37-4-2)25(29-27(32)34)20-10-12-21(28)13-11-20/h3,5-13,25H,1,4,14-19H2,2H3,(H,29,34)
• InChIKey: DBOUQLQLDHKCHN-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.09
LogP ≤ 5	3.42
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 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-6-(4-chlorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-6-(4-chlorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (CID 42822484) is ethyl 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-6-(4-chlorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate.

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

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

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

The InChIKey is DBOUQLQLDHKCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O5S/c1-3-14-32-23(19-30-15-17-31(18-16-30)38(35,36)22-8-6-5-7-9-22)24(26(33)37-4-2)25(29-27(32)34)20-10-12-21(28)13-11-20/h3,5-13,25H,1,4,14-19H2,2H3,(H,29,34).

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

ethyl 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-6-(4-chlorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 559.09 g/mol, XLogP of 3.42, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-6-(4-chlorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42822484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).