prop-2-enyl 4-(4-cyanophenyl)-6-methyl-2-oxo-3-[2-oxo-2-(2,2,2-trifluoroethylsulfonylamino)ethyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate

C27H22F6N4O6S — CID 11285174

About prop-2-enyl 4-(4-cyanophenyl)-6-methyl-2-oxo-3-[2-oxo-2-(2,2,2-trifluoroethylsulfonylamino)ethyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate

prop-2-enyl 4-(4-cyanophenyl)-6-methyl-2-oxo-3-[2-oxo-2-(2,2,2-trifluoroethylsulfonylamino)ethyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate (PubChem CID 11285174) has the molecular formula C27H22F6N4O6S and a molecular weight of 644.55 g/mol. Its IUPAC name is prop-2-enyl 4-(4-cyanophenyl)-6-methyl-2-oxo-3-[2-oxo-2-(2,2,2-trifluoroethylsulfonylamino)ethyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 4-(4-cyanophenyl)-6-methyl-2-oxo-3-[2-oxo-2-(2,2,2-trifluoroethylsulfonylamino)ethyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
• PubChem CID: 11285174
• Molecular Formula: C27H22F6N4O6S
• Molecular Weight: 644.55 g/mol
• Exact Mass: 644.12
• IUPAC Name: prop-2-enyl 4-(4-cyanophenyl)-6-methyl-2-oxo-3-[2-oxo-2-(2,2,2-trifluoroethylsulfonylamino)ethyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(CC(=O)NS(=O)(=O)CC(F)(F)F)C1c1ccc(C#N)cc1
• InChI: InChI=1S/C27H22F6N4O6S/c1-3-11-43-24(39)22-16(2)37(20-6-4-5-19(12-20)27(31,32)33)25(40)36(23(22)18-9-7-17(13-34)8-10-18)14-21(38)35-44(41,42)15-26(28,29)30/h3-10,12,23H,1,11,14-15H2,2H3,(H,35,38)
• InChIKey: YDNGLARKAVZZEU-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 136.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.55
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-(4-cyanophenyl)-6-methyl-2-oxo-3-[2-oxo-2-(2,2,2-trifluoroethylsulfonylamino)ethyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?

The IUPAC name of prop-2-enyl 4-(4-cyanophenyl)-6-methyl-2-oxo-3-[2-oxo-2-(2,2,2-trifluoroethylsulfonylamino)ethyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate (CID 11285174) is prop-2-enyl 4-(4-cyanophenyl)-6-methyl-2-oxo-3-[2-oxo-2-(2,2,2-trifluoroethylsulfonylamino)ethyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate.

What is the SMILES notation for prop-2-enyl 4-(4-cyanophenyl)-6-methyl-2-oxo-3-[2-oxo-2-(2,2,2-trifluoroethylsulfonylamino)ethyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?

The canonical SMILES for prop-2-enyl 4-(4-cyanophenyl)-6-methyl-2-oxo-3-[2-oxo-2-(2,2,2-trifluoroethylsulfonylamino)ethyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate is C=CCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(CC(=O)NS(=O)(=O)CC(F)(F)F)C1c1ccc(C#N)cc1.

What is the InChIKey of prop-2-enyl 4-(4-cyanophenyl)-6-methyl-2-oxo-3-[2-oxo-2-(2,2,2-trifluoroethylsulfonylamino)ethyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?

The InChIKey is YDNGLARKAVZZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F6N4O6S/c1-3-11-43-24(39)22-16(2)37(20-6-4-5-19(12-20)27(31,32)33)25(40)36(23(22)18-9-7-17(13-34)8-10-18)14-21(38)35-44(41,42)15-26(28,29)30/h3-10,12,23H,1,11,14-15H2,2H3,(H,35,38).

What are the key properties of prop-2-enyl 4-(4-cyanophenyl)-6-methyl-2-oxo-3-[2-oxo-2-(2,2,2-trifluoroethylsulfonylamino)ethyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?

prop-2-enyl 4-(4-cyanophenyl)-6-methyl-2-oxo-3-[2-oxo-2-(2,2,2-trifluoroethylsulfonylamino)ethyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate has a molecular weight of 644.55 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 4-(4-cyanophenyl)-6-methyl-2-oxo-3-[2-oxo-2-(2,2,2-trifluoroethylsulfonylamino)ethyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 11285174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).