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

C26H36ClN5O4 — CID 99730089

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

ethyl (6R)-6-(3-chlorophenyl)-4-[[(3S)-3-methyl-4-(propylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 99730089) has the molecular formula C26H36ClN5O4 and a molecular weight of 518.06 g/mol. Its IUPAC name is ethyl (6R)-6-(3-chlorophenyl)-4-[[(3S)-3-methyl-4-(propylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6R)-6-(3-chlorophenyl)-4-[[(3S)-3-methyl-4-(propylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 99730089
• Molecular Formula: C26H36ClN5O4
• Molecular Weight: 518.06 g/mol
• Exact Mass: 517.25
• IUPAC Name: ethyl (6R)-6-(3-chlorophenyl)-4-[[(3S)-3-methyl-4-(propylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
• SMILES: C=CCN1C(=O)N[C@H](c2cccc(Cl)c2)C(C(=O)OCC)=C1CN1CCN(C(=O)NCCC)[C@@H](C)C1
• InChI: InChI=1S/C26H36ClN5O4/c1-5-11-28-25(34)31-14-13-30(16-18(31)4)17-21-22(24(33)36-7-3)23(19-9-8-10-20(27)15-19)29-26(35)32(21)12-6-2/h6,8-10,15,18,23H,2,5,7,11-14,16-17H2,1,3-4H3,(H,28,34)(H,29,35)/t18-,23+/m0/s1
• InChIKey: LYWHLCPYGJZTHH-FDDCHVKYSA-N
• XLogP: 3.54
• 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	518.06
LogP ≤ 5	3.54
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-chlorophenyl)-4-[[(3S)-3-methyl-4-(propylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl (6R)-6-(3-chlorophenyl)-4-[[(3S)-3-methyl-4-(propylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (CID 99730089) is ethyl (6R)-6-(3-chlorophenyl)-4-[[(3S)-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 (6R)-6-(3-chlorophenyl)-4-[[(3S)-3-methyl-4-(propylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl (6R)-6-(3-chlorophenyl)-4-[[(3S)-3-methyl-4-(propylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate is C=CCN1C(=O)N[C@H](c2cccc(Cl)c2)C(C(=O)OCC)=C1CN1CCN(C(=O)NCCC)[C@@H](C)C1.

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

The InChIKey is LYWHLCPYGJZTHH-FDDCHVKYSA-N. The full InChI is InChI=1S/C26H36ClN5O4/c1-5-11-28-25(34)31-14-13-30(16-18(31)4)17-21-22(24(33)36-7-3)23(19-9-8-10-20(27)15-19)29-26(35)32(21)12-6-2/h6,8-10,15,18,23H,2,5,7,11-14,16-17H2,1,3-4H3,(H,28,34)(H,29,35)/t18-,23+/m0/s1.

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

ethyl (6R)-6-(3-chlorophenyl)-4-[[(3S)-3-methyl-4-(propylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 518.06 g/mol, XLogP of 3.54, 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-chlorophenyl)-4-[[(3S)-3-methyl-4-(propylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 99730089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).