2-methylsulfanyl-1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone

C13H17F3N4OS — CID 70733023

IUPAC2-methylsulfanyl-1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCSCC(=O)N1CCN(c2nc(C)cc(C(F)(F)F)n2)CC1
InChIInChI=1S/C13H17F3N4OS/c1-9-7-10(13(14,15)16)18-12(17-9)20-5-3-19(4-6-20)11(21)8-22-2/h7H,3-6,8H2,1-2H3
InChIKeyFUNHNBQUGVQOAY-UHFFFAOYSA-N
MW334.37 g/mol
LogP1.82
Rot. Bonds3

About 2-methylsulfanyl-1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone

2-methylsulfanyl-1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone (PubChem CID 70733023) has the molecular formula C13H17F3N4OS and a molecular weight of 334.37 g/mol. Its IUPAC name is 2-methylsulfanyl-1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-methylsulfanyl-1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone
PubChem CID70733023
Molecular FormulaC13H17F3N4OS
Molecular Weight334.37 g/mol
Exact Mass334.11
IUPAC Name2-methylsulfanyl-1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCSCC(=O)N1CCN(c2nc(C)cc(C(F)(F)F)n2)CC1
InChIInChI=1S/C13H17F3N4OS/c1-9-7-10(13(14,15)16)18-12(17-9)20-5-3-19(4-6-20)11(21)8-22-2/h7H,3-6,8H2,1-2H3
InChIKeyFUNHNBQUGVQOAY-UHFFFAOYSA-N
XLogP1.82
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4,6-dimethyl-2-pyrimidinyl)thio]-N,N-dimethylpropanamide
CID 653464
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N,N-diethylacetamide
CID 695459
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N,N-dimethylacetamide
CID 975959
N-Cyclohexyl-2-(4-methyl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-acetamide
CID 2979066
2-(4,6-Dimethylpyrimidin-2-yl)sulfanyl-1-(2-ethylpiperidin-1-yl)ethanone
CID 4335113
N-[3-(diethylamino)propyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 2496710
2-(4,6-Dimethylpyrimidin-2-ylthio)-1-piperidylethan-1-one
CID 742074
3-(4,6-Dimethylpyrimidin-2-yl)sulfanyl-1-morpholin-4-ylpropan-1-one
CID 975615
Ethyl 4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 2987674
2-[Cyano-(4,6-dimethyl-pyrimidin-2-yl)-amino]-N,N-diethyl-propionamide
CID 3130268
2-[Cyano-(4,6-dimethyl-pyrimidin-2-yl)-amino]-N,N-diethyl-acetamide
CID 1903179
2-((4,6-Dimethylpyrimidin-2-yl)thio)-1-morpholinoethanone
CID 695461

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-methylsulfanyl-1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone (CID 70733023) is 2-methylsulfanyl-1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-methylsulfanyl-1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-methylsulfanyl-1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone is CSCC(=O)N1CCN(c2nc(C)cc(C(F)(F)F)n2)CC1.
What is the InChIKey of 2-methylsulfanyl-1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone?
The InChIKey is FUNHNBQUGVQOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4OS/c1-9-7-10(13(14,15)16)18-12(17-9)20-5-3-19(4-6-20)11(21)8-22-2/h7H,3-6,8H2,1-2H3.
What are the key properties of 2-methylsulfanyl-1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone?
2-methylsulfanyl-1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 334.37 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 70733023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).