2-[2-methyl-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one

C20H23F3N4OS — CID 91456404

IUPAC2-[2-methyl-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one
SMILESCC(=CCN1CCN(c2cccc(C(F)(F)F)c2)CC1)CSc1nccc(=O)[nH]1
InChIInChI=1S/C20H23F3N4OS/c1-15(14-29-19-24-7-5-18(28)25-19)6-8-26-9-11-27(12-10-26)17-4-2-3-16(13-17)20(21,22)23/h2-7,13H,8-12,14H2,1H3,(H,24,25,28)
InChIKeyFINIWJRWFYHOKW-UHFFFAOYSA-N
MW424.49 g/mol
LogP3.65
Rot. Bonds6

About 2-[2-methyl-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one

2-[2-methyl-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 91456404) has the molecular formula C20H23F3N4OS and a molecular weight of 424.49 g/mol. Its IUPAC name is 2-[2-methyl-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-methyl-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID91456404
Molecular FormulaC20H23F3N4OS
Molecular Weight424.49 g/mol
Exact Mass424.15
IUPAC Name2-[2-methyl-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one
SMILESCC(=CCN1CCN(c2cccc(C(F)(F)F)c2)CC1)CSc1nccc(=O)[nH]1
InChIInChI=1S/C20H23F3N4OS/c1-15(14-29-19-24-7-5-18(28)25-19)6-8-26-9-11-27(12-10-26)17-4-2-3-16(13-17)20(21,22)23/h2-7,13H,8-12,14H2,1H3,(H,24,25,28)
InChIKeyFINIWJRWFYHOKW-UHFFFAOYSA-N
XLogP3.65
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-methyl-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(2-[(E)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one);dihydrochloride
CID 173237359
4-methyl-5-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enylsulfanyl]-1,2,4-triazol-3-amine
CID 54071090
1-(4-chlorobut-2-enyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 77051345
2-methyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 61075067
4-propan-2-yl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidin-6-one
CID 135602314
1-[(Z)-2-methyl-3-phenylprop-2-enyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 1376188
4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidin-6-one
CID 135602312
N-(2-methyl-4-oxopentan-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 51111743
N-methyl-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 39759075
2-[5-methyl-2-phenyl-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-pyrrol-3-yl]pyridine-4-carboxamide
CID 141224306
1-ethyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-2,4-dione
CID 46937223
(2S)-1-(4-fluorophenyl)sulfanyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 1476177

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-methyl-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one (CID 91456404) is 2-[2-methyl-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-methyl-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-methyl-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one is CC(=CCN1CCN(c2cccc(C(F)(F)F)c2)CC1)CSc1nccc(=O)[nH]1.
What is the InChIKey of 2-[2-methyl-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is FINIWJRWFYHOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4OS/c1-15(14-29-19-24-7-5-18(28)25-19)6-8-26-9-11-27(12-10-26)17-4-2-3-16(13-17)20(21,22)23/h2-7,13H,8-12,14H2,1H3,(H,24,25,28).
What are the key properties of 2-[2-methyl-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one?
2-[2-methyl-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 424.49 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 91456404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).