ethyl 4-[(4-benzoyl-3-methylpiperazin-1-yl)methyl]-6-(4-tert-butylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate

C33H42N4O4 — CID 42821897

About ethyl 4-[(4-benzoyl-3-methylpiperazin-1-yl)methyl]-6-(4-tert-butylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate

ethyl 4-[(4-benzoyl-3-methylpiperazin-1-yl)methyl]-6-(4-tert-butylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42821897) has the molecular formula C33H42N4O4 and a molecular weight of 558.72 g/mol. Its IUPAC name is ethyl 4-[(4-benzoyl-3-methylpiperazin-1-yl)methyl]-6-(4-tert-butylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[(4-benzoyl-3-methylpiperazin-1-yl)methyl]-6-(4-tert-butylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 42821897
• Molecular Formula: C33H42N4O4
• Molecular Weight: 558.72 g/mol
• Exact Mass: 558.32
• IUPAC Name: ethyl 4-[(4-benzoyl-3-methylpiperazin-1-yl)methyl]-6-(4-tert-butylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
• SMILES: C=CCN1C(=O)NC(c2ccc(C(C)(C)C)cc2)C(C(=O)OCC)=C1CN1CCN(C(=O)c2ccccc2)C(C)C1
• InChI: InChI=1S/C33H42N4O4/c1-7-18-37-27(22-35-19-20-36(23(3)21-35)30(38)25-12-10-9-11-13-25)28(31(39)41-8-2)29(34-32(37)40)24-14-16-26(17-15-24)33(4,5)6/h7,9-17,23,29H,1,8,18-22H2,2-6H3,(H,34,40)
• InChIKey: LUFRYVQGIVMJTL-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.72
LogP ≤ 5	4.90
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 4-[(4-benzoyl-3-methylpiperazin-1-yl)methyl]-6-(4-tert-butylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl 4-[(4-benzoyl-3-methylpiperazin-1-yl)methyl]-6-(4-tert-butylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (CID 42821897) is ethyl 4-[(4-benzoyl-3-methylpiperazin-1-yl)methyl]-6-(4-tert-butylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 4-[(4-benzoyl-3-methylpiperazin-1-yl)methyl]-6-(4-tert-butylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl 4-[(4-benzoyl-3-methylpiperazin-1-yl)methyl]-6-(4-tert-butylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate is C=CCN1C(=O)NC(c2ccc(C(C)(C)C)cc2)C(C(=O)OCC)=C1CN1CCN(C(=O)c2ccccc2)C(C)C1.

What is the InChIKey of ethyl 4-[(4-benzoyl-3-methylpiperazin-1-yl)methyl]-6-(4-tert-butylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is LUFRYVQGIVMJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4O4/c1-7-18-37-27(22-35-19-20-36(23(3)21-35)30(38)25-12-10-9-11-13-25)28(31(39)41-8-2)29(34-32(37)40)24-14-16-26(17-15-24)33(4,5)6/h7,9-17,23,29H,1,8,18-22H2,2-6H3,(H,34,40).

What are the key properties of ethyl 4-[(4-benzoyl-3-methylpiperazin-1-yl)methyl]-6-(4-tert-butylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?

ethyl 4-[(4-benzoyl-3-methylpiperazin-1-yl)methyl]-6-(4-tert-butylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 558.72 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(4-benzoyl-3-methylpiperazin-1-yl)methyl]-6-(4-tert-butylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42821897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).