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

C29H33FN4O4 — CID 42823597

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

ethyl 4-[(4-benzoyl-3-methylpiperazin-1-yl)methyl]-6-(3-fluorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42823597) has the molecular formula C29H33FN4O4 and a molecular weight of 520.61 g/mol. Its IUPAC name is ethyl 4-[(4-benzoyl-3-methylpiperazin-1-yl)methyl]-6-(3-fluorophenyl)-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-(3-fluorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 42823597
• Molecular Formula: C29H33FN4O4
• Molecular Weight: 520.61 g/mol
• Exact Mass: 520.25
• IUPAC Name: ethyl 4-[(4-benzoyl-3-methylpiperazin-1-yl)methyl]-6-(3-fluorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
• SMILES: C=CCN1C(=O)NC(c2cccc(F)c2)C(C(=O)OCC)=C1CN1CCN(C(=O)c2ccccc2)C(C)C1
• InChI: InChI=1S/C29H33FN4O4/c1-4-14-34-24(19-32-15-16-33(20(3)18-32)27(35)21-10-7-6-8-11-21)25(28(36)38-5-2)26(31-29(34)37)22-12-9-13-23(30)17-22/h4,6-13,17,20,26H,1,5,14-16,18-19H2,2-3H3,(H,31,37)
• InChIKey: OHINPMMUDSJQHG-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.61
LogP ≤ 5	3.74
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-(3-fluorophenyl)-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-(3-fluorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (CID 42823597) is ethyl 4-[(4-benzoyl-3-methylpiperazin-1-yl)methyl]-6-(3-fluorophenyl)-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-(3-fluorophenyl)-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-(3-fluorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate is C=CCN1C(=O)NC(c2cccc(F)c2)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-(3-fluorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is OHINPMMUDSJQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN4O4/c1-4-14-34-24(19-32-15-16-33(20(3)18-32)27(35)21-10-7-6-8-11-21)25(28(36)38-5-2)26(31-29(34)37)22-12-9-13-23(30)17-22/h4,6-13,17,20,26H,1,5,14-16,18-19H2,2-3H3,(H,31,37).

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

ethyl 4-[(4-benzoyl-3-methylpiperazin-1-yl)methyl]-6-(3-fluorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 520.61 g/mol, XLogP of 3.74, 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-(3-fluorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42823597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).