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

C29H32Cl2N4O4 — CID 42823584

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

ethyl 4-[[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(4-chlorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42823584) has the molecular formula C29H32Cl2N4O4 and a molecular weight of 571.51 g/mol. Its IUPAC name is ethyl 4-[[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(4-chlorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(4-chlorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 42823584
• Molecular Formula: C29H32Cl2N4O4
• Molecular Weight: 571.51 g/mol
• Exact Mass: 570.18
• IUPAC Name: ethyl 4-[[4-(4-chlorobenzoyl)-3-methylpiperazin-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(C(=O)c2ccc(Cl)cc2)C(C)C1
• InChI: InChI=1S/C29H32Cl2N4O4/c1-4-14-35-24(18-33-15-16-34(19(3)17-33)27(36)21-8-12-23(31)13-9-21)25(28(37)39-5-2)26(32-29(35)38)20-6-10-22(30)11-7-20/h4,6-13,19,26H,1,5,14-18H2,2-3H3,(H,32,38)
• InChIKey: WLTSCPHWPDKRRD-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.51
LogP ≤ 5	4.91
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-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(4-chlorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl 4-[[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(4-chlorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (CID 42823584) is ethyl 4-[[4-(4-chlorobenzoyl)-3-methylpiperazin-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-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(4-chlorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl 4-[[4-(4-chlorobenzoyl)-3-methylpiperazin-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(C(=O)c2ccc(Cl)cc2)C(C)C1.

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

The InChIKey is WLTSCPHWPDKRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2N4O4/c1-4-14-35-24(18-33-15-16-34(19(3)17-33)27(36)21-8-12-23(31)13-9-21)25(28(37)39-5-2)26(32-29(35)38)20-6-10-22(30)11-7-20/h4,6-13,19,26H,1,5,14-18H2,2-3H3,(H,32,38).

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

ethyl 4-[[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(4-chlorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 571.51 g/mol, XLogP of 4.91, 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-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(4-chlorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42823584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).