ethyl (6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-(4-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate

C29H36N4O3 — CID 93139326

About ethyl (6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-(4-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate

ethyl (6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-(4-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93139326) has the molecular formula C29H36N4O3 and a molecular weight of 488.63 g/mol. Its IUPAC name is ethyl (6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-(4-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-(4-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 93139326
• Molecular Formula: C29H36N4O3
• Molecular Weight: 488.63 g/mol
• Exact Mass: 488.28
• IUPAC Name: ethyl (6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-(4-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
• SMILES: C=CCN1C(=O)N[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C1CN1CCN(Cc2ccccc2)CC1
• InChI: InChI=1S/C29H36N4O3/c1-4-15-33-25(21-32-18-16-31(17-19-32)20-23-9-7-6-8-10-23)26(28(34)36-5-2)27(30-29(33)35)24-13-11-22(3)12-14-24/h4,6-14,27H,1,5,15-21H2,2-3H3,(H,30,35)/t27-/m0/s1
• InChIKey: BHVLBDMHJWXAMO-MHZLTWQESA-N
• XLogP: 3.88
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.63
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
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 (6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-(4-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl (6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-(4-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (CID 93139326) is ethyl (6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-(4-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl (6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-(4-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate is C=CCN1C(=O)N[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C1CN1CCN(Cc2ccccc2)CC1.

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

The InChIKey is BHVLBDMHJWXAMO-MHZLTWQESA-N. The full InChI is InChI=1S/C29H36N4O3/c1-4-15-33-25(21-32-18-16-31(17-19-32)20-23-9-7-6-8-10-23)26(28(34)36-5-2)27(30-29(33)35)24-13-11-22(3)12-14-24/h4,6-14,27H,1,5,15-21H2,2-3H3,(H,30,35)/t27-/m0/s1.

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

ethyl (6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-(4-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 488.63 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-(4-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93139326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).