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

C26H35Cl2N5O4 — CID 42823749

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

ethyl 6-(3,4-dichlorophenyl)-4-[[3-methyl-4-(propylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42823749) has the molecular formula C26H35Cl2N5O4 and a molecular weight of 552.50 g/mol. Its IUPAC name is ethyl 6-(3,4-dichlorophenyl)-4-[[3-methyl-4-(propylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-(3,4-dichlorophenyl)-4-[[3-methyl-4-(propylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 42823749
• Molecular Formula: C26H35Cl2N5O4
• Molecular Weight: 552.50 g/mol
• Exact Mass: 551.21
• IUPAC Name: ethyl 6-(3,4-dichlorophenyl)-4-[[3-methyl-4-(propylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
• SMILES: C=CCN1C(=O)NC(c2ccc(Cl)c(Cl)c2)C(C(=O)OCC)=C1CN1CCN(C(=O)NCCC)C(C)C1
• InChI: InChI=1S/C26H35Cl2N5O4/c1-5-10-29-25(35)32-13-12-31(15-17(32)4)16-21-22(24(34)37-7-3)23(30-26(36)33(21)11-6-2)18-8-9-19(27)20(28)14-18/h6,8-9,14,17,23H,2,5,7,10-13,15-16H2,1,3-4H3,(H,29,35)(H,30,36)
• InChIKey: JHYQNMDNSXUEMN-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.50
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
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-(3,4-dichlorophenyl)-4-[[3-methyl-4-(propylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl 6-(3,4-dichlorophenyl)-4-[[3-methyl-4-(propylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (CID 42823749) is ethyl 6-(3,4-dichlorophenyl)-4-[[3-methyl-4-(propylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl 6-(3,4-dichlorophenyl)-4-[[3-methyl-4-(propylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate is C=CCN1C(=O)NC(c2ccc(Cl)c(Cl)c2)C(C(=O)OCC)=C1CN1CCN(C(=O)NCCC)C(C)C1.

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

The InChIKey is JHYQNMDNSXUEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35Cl2N5O4/c1-5-10-29-25(35)32-13-12-31(15-17(32)4)16-21-22(24(34)37-7-3)23(30-26(36)33(21)11-6-2)18-8-9-19(27)20(28)14-18/h6,8-9,14,17,23H,2,5,7,10-13,15-16H2,1,3-4H3,(H,29,35)(H,30,36).

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

ethyl 6-(3,4-dichlorophenyl)-4-[[3-methyl-4-(propylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 552.50 g/mol, XLogP of 4.19, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-(3,4-dichlorophenyl)-4-[[3-methyl-4-(propylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42823749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).