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

C25H33Cl2N5O4 — CID 98184131

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

ethyl (6R)-6-(3,4-dichlorophenyl)-2-oxo-3-prop-2-enyl-4-[[4-(propylcarbamoyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 98184131) has the molecular formula C25H33Cl2N5O4 and a molecular weight of 538.48 g/mol. Its IUPAC name is ethyl (6R)-6-(3,4-dichlorophenyl)-2-oxo-3-prop-2-enyl-4-[[4-(propylcarbamoyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6R)-6-(3,4-dichlorophenyl)-2-oxo-3-prop-2-enyl-4-[[4-(propylcarbamoyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 98184131
• Molecular Formula: C25H33Cl2N5O4
• Molecular Weight: 538.48 g/mol
• Exact Mass: 537.19
• IUPAC Name: ethyl (6R)-6-(3,4-dichlorophenyl)-2-oxo-3-prop-2-enyl-4-[[4-(propylcarbamoyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
• SMILES: C=CCN1C(=O)N[C@H](c2ccc(Cl)c(Cl)c2)C(C(=O)OCC)=C1CN1CCN(C(=O)NCCC)CC1
• InChI: InChI=1S/C25H33Cl2N5O4/c1-4-9-28-24(34)31-13-11-30(12-14-31)16-20-21(23(33)36-6-3)22(29-25(35)32(20)10-5-2)17-7-8-18(26)19(27)15-17/h5,7-8,15,22H,2,4,6,9-14,16H2,1,3H3,(H,28,34)(H,29,35)/t22-/m1/s1
• InChIKey: CFDVZHFLSMJWNZ-JOCHJYFZSA-N
• XLogP: 3.80
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.48
LogP ≤ 5	3.80
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 (6R)-6-(3,4-dichlorophenyl)-2-oxo-3-prop-2-enyl-4-[[4-(propylcarbamoyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl (6R)-6-(3,4-dichlorophenyl)-2-oxo-3-prop-2-enyl-4-[[4-(propylcarbamoyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate (CID 98184131) is ethyl (6R)-6-(3,4-dichlorophenyl)-2-oxo-3-prop-2-enyl-4-[[4-(propylcarbamoyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl (6R)-6-(3,4-dichlorophenyl)-2-oxo-3-prop-2-enyl-4-[[4-(propylcarbamoyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate is C=CCN1C(=O)N[C@H](c2ccc(Cl)c(Cl)c2)C(C(=O)OCC)=C1CN1CCN(C(=O)NCCC)CC1.

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

The InChIKey is CFDVZHFLSMJWNZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H33Cl2N5O4/c1-4-9-28-24(34)31-13-11-30(12-14-31)16-20-21(23(33)36-6-3)22(29-25(35)32(20)10-5-2)17-7-8-18(26)19(27)15-17/h5,7-8,15,22H,2,4,6,9-14,16H2,1,3H3,(H,28,34)(H,29,35)/t22-/m1/s1.

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

ethyl (6R)-6-(3,4-dichlorophenyl)-2-oxo-3-prop-2-enyl-4-[[4-(propylcarbamoyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 538.48 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6R)-6-(3,4-dichlorophenyl)-2-oxo-3-prop-2-enyl-4-[[4-(propylcarbamoyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 98184131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).