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

C31H39N5O5 — CID 98184129

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

ethyl (6S)-2-oxo-6-(3-phenoxyphenyl)-4-[[4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 98184129) has the molecular formula C31H39N5O5 and a molecular weight of 561.68 g/mol. Its IUPAC name is ethyl (6S)-2-oxo-6-(3-phenoxyphenyl)-4-[[4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6S)-2-oxo-6-(3-phenoxyphenyl)-4-[[4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 98184129
• Molecular Formula: C31H39N5O5
• Molecular Weight: 561.68 g/mol
• Exact Mass: 561.30
• IUPAC Name: ethyl (6S)-2-oxo-6-(3-phenoxyphenyl)-4-[[4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
• SMILES: C=CCN1C(=O)N[C@@H](c2cccc(Oc3ccccc3)c2)C(C(=O)OCC)=C1CN1CCN(C(=O)NC(C)C)CC1
• InChI: InChI=1S/C31H39N5O5/c1-5-15-36-26(21-34-16-18-35(19-17-34)30(38)32-22(3)4)27(29(37)40-6-2)28(33-31(36)39)23-11-10-14-25(20-23)41-24-12-8-7-9-13-24/h5,7-14,20,22,28H,1,6,15-19,21H2,2-4H3,(H,32,38)(H,33,39)/t28-/m0/s1
• InChIKey: NPECEYQAMBZPPZ-NDEPHWFRSA-N
• XLogP: 4.28
• TPSA: 103.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.68
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl (6S)-2-oxo-6-(3-phenoxyphenyl)-4-[[4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (CID 98184129) is ethyl (6S)-2-oxo-6-(3-phenoxyphenyl)-4-[[4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl (6S)-2-oxo-6-(3-phenoxyphenyl)-4-[[4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate is C=CCN1C(=O)N[C@@H](c2cccc(Oc3ccccc3)c2)C(C(=O)OCC)=C1CN1CCN(C(=O)NC(C)C)CC1.

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

The InChIKey is NPECEYQAMBZPPZ-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H39N5O5/c1-5-15-36-26(21-34-16-18-35(19-17-34)30(38)32-22(3)4)27(29(37)40-6-2)28(33-31(36)39)23-11-10-14-25(20-23)41-24-12-8-7-9-13-24/h5,7-14,20,22,28H,1,6,15-19,21H2,2-4H3,(H,32,38)(H,33,39)/t28-/m0/s1.

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

ethyl (6S)-2-oxo-6-(3-phenoxyphenyl)-4-[[4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 561.68 g/mol, XLogP of 4.28, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6S)-2-oxo-6-(3-phenoxyphenyl)-4-[[4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 98184129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).