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

C26H36ClN5O4 — CID 99732024

About ethyl (6R)-6-(3-chlorophenyl)-4-[[(3S)-3-methyl-4-(propan-2-ylcarbamoyl)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-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 99732024) 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-(propan-2-ylcarbamoyl)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-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 99732024
• 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-(propan-2-ylcarbamoyl)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)NC(C)C)[C@@H](C)C1
• InChI: InChI=1S/C26H36ClN5O4/c1-6-11-32-21(16-30-12-13-31(18(5)15-30)25(34)28-17(3)4)22(24(33)36-7-2)23(29-26(32)35)19-9-8-10-20(27)14-19/h6,8-10,14,17-18,23H,1,7,11-13,15-16H2,2-5H3,(H,28,34)(H,29,35)/t18-,23+/m0/s1
• InChIKey: UNWJAVIFQFGFBE-FDDCHVKYSA-N
• XLogP: 3.53
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.06
LogP ≤ 5	3.53
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-(propan-2-ylcarbamoyl)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-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (CID 99732024) is ethyl (6R)-6-(3-chlorophenyl)-4-[[(3S)-3-methyl-4-(propan-2-ylcarbamoyl)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-(propan-2-ylcarbamoyl)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-(propan-2-ylcarbamoyl)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)NC(C)C)[C@@H](C)C1.

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

The InChIKey is UNWJAVIFQFGFBE-FDDCHVKYSA-N. The full InChI is InChI=1S/C26H36ClN5O4/c1-6-11-32-21(16-30-12-13-31(18(5)15-30)25(34)28-17(3)4)22(24(33)36-7-2)23(29-26(32)35)19-9-8-10-20(27)14-19/h6,8-10,14,17-18,23H,1,7,11-13,15-16H2,2-5H3,(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-(propan-2-ylcarbamoyl)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-(propan-2-ylcarbamoyl)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 3.53, 8 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-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 99732024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).