2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one

C12H14F3N3O2S — CID 135440059

IUPAC2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=C(CSc1nc(C(F)(F)F)cc(=O)[nH]1)N1CCCCC1
InChIInChI=1S/C12H14F3N3O2S/c13-12(14,15)8-6-9(19)17-11(16-8)21-7-10(20)18-4-2-1-3-5-18/h6H,1-5,7H2,(H,16,17,19)
InChIKeyUDBHGUOSOKOIAX-UHFFFAOYSA-N
MW321.32 g/mol
LogP1.89
Rot. Bonds3

About 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 135440059) has the molecular formula C12H14F3N3O2S and a molecular weight of 321.32 g/mol. Its IUPAC name is 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID135440059
Molecular FormulaC12H14F3N3O2S
Molecular Weight321.32 g/mol
Exact Mass321.08
IUPAC Name2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=C(CSc1nc(C(F)(F)F)cc(=O)[nH]1)N1CCCCC1
InChIInChI=1S/C12H14F3N3O2S/c13-12(14,15)8-6-9(19)17-11(16-8)21-7-10(20)18-4-2-1-3-5-18/h6H,1-5,7H2,(H,16,17,19)
InChIKeyUDBHGUOSOKOIAX-UHFFFAOYSA-N
XLogP1.89
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-Hydroxy-6-methyl-pyrimidin-2-ylsulfanyl)-1-piperidin-1-yl-ethanone
CID 135421456
2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
CID 135473714
4-methyl-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 135413970
2-((2-oxo-2-(pyrrolidin-1-yl)ethyl)thio)-6-(trifluoromethyl)pyrimidin-4(3H)-one
CID 135561646
N-cyclohexyl-N-ethyl-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135467501
2-(6-Amino-4-hydroxypyrimidin-2-ylthio)-1-piperidylethan-1-one
CID 135447409
1-(Azepan-1-yl)-2-{[4-hydroxy-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}ethanone
CID 135561647
2-((2-morpholino-2-oxoethyl)thio)-6-(trifluoromethyl)pyrimidin-4(3H)-one
CID 135561648
2-[1-Oxo-1-(piperidin-1-yl)ethylsulfanyl]-6-trifluoromethylpyrimidin-4-one
CID 138756414
6-ethyl-2-((2-oxo-2-(piperidin-1-yl)ethyl)thio)pyrimidin-4(3H)-one
CID 135561502
2-{[2-oxo-2-(1-piperidinyl)ethyl]sulfanyl}-4,6(3H,5H)-pyrimidinedione
CID 705077
4-methyl-2-(2-piperidin-1-ylethylsulfanyl)-1H-pyrimidin-6-one
CID 135489574

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 135440059) is 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is O=C(CSc1nc(C(F)(F)F)cc(=O)[nH]1)N1CCCCC1.
What is the InChIKey of 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is UDBHGUOSOKOIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O2S/c13-12(14,15)8-6-9(19)17-11(16-8)21-7-10(20)18-4-2-1-3-5-18/h6H,1-5,7H2,(H,16,17,19).
What are the key properties of 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 321.32 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135440059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).