ethyl 4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate

C26H33F3N4O4 — CID 42823875

About ethyl 4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate

ethyl 4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42823875) has the molecular formula C26H33F3N4O4 and a molecular weight of 522.57 g/mol. Its IUPAC name is ethyl 4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 42823875
• Molecular Formula: C26H33F3N4O4
• Molecular Weight: 522.57 g/mol
• Exact Mass: 522.25
• IUPAC Name: ethyl 4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
• SMILES: C=CCN1C(=O)NC(c2ccc(C(F)(F)F)cc2)C(C(=O)OCC)=C1CN1CCN(C(=O)C(C)C)CC1
• InChI: InChI=1S/C26H33F3N4O4/c1-5-11-33-20(16-31-12-14-32(15-13-31)23(34)17(3)4)21(24(35)37-6-2)22(30-25(33)36)18-7-9-19(10-8-18)26(27,28)29/h5,7-10,17,22H,1,6,11-16H2,2-4H3,(H,30,36)
• InChIKey: RVDMSWWTTDQPJE-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.57
LogP ≤ 5	3.58
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-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl 4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate (CID 42823875) is ethyl 4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl 4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate is C=CCN1C(=O)NC(c2ccc(C(F)(F)F)cc2)C(C(=O)OCC)=C1CN1CCN(C(=O)C(C)C)CC1.

What is the InChIKey of ethyl 4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is RVDMSWWTTDQPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N4O4/c1-5-11-33-20(16-31-12-14-32(15-13-31)23(34)17(3)4)21(24(35)37-6-2)22(30-25(33)36)18-7-9-19(10-8-18)26(27,28)29/h5,7-10,17,22H,1,6,11-16H2,2-4H3,(H,30,36).

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

ethyl 4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 522.57 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42823875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).