4,5-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one

C13H19N3O2S — CID 135561778

IUPAC4,5-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one
SMILESCc1nc(SCC(=O)N2CCCCC2)[nH]c(=O)c1C
InChIInChI=1S/C13H19N3O2S/c1-9-10(2)14-13(15-12(9)18)19-8-11(17)16-6-4-3-5-7-16/h3-8H2,1-2H3,(H,14,15,18)
InChIKeyLXSOPFMRFIVLIU-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.49
Rot. Bonds3

About 4,5-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one

4,5-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one (PubChem CID 135561778) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 4,5-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4,5-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one
PubChem CID135561778
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name4,5-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one
SMILESCc1nc(SCC(=O)N2CCCCC2)[nH]c(=O)c1C
InChIInChI=1S/C13H19N3O2S/c1-9-10(2)14-13(15-12(9)18)19-8-11(17)16-6-4-3-5-7-16/h3-8H2,1-2H3,(H,14,15,18)
InChIKeyLXSOPFMRFIVLIU-UHFFFAOYSA-N
XLogP1.49
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.49
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
N-cyclopentyl-2-[(4,5-dimethyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetamide
CID 135427414
2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
CID 135473714
N-Cyclohexyl-2-(5,6-dimethyl-4-oxo-1,4-dihydro-pyrimidin-2-ylsulfanyl)-acetamide
CID 135517950
4-methyl-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 135413970
5-ethyl-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
CID 135455108
2-(5-Ethyl-4-hydroxy-6-methyl-pyrimidin-2-ylsulfanyl)-1-piperidin-1-yl-ethanone
CID 135538753
2-((2-(azepan-1-yl)-2-oxoethyl)thio)-5,6-dimethylpyrimidin-4(3H)-one
CID 135561779
2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5-ethyl-4-methyl-1H-pyrimidin-6-one
CID 135460585
5-ethyl-4-methyl-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 135442429
1-{[(4-Hydroxy-6-methylpyrimidin-2-yl)sulfanyl]acetyl}piperidine-4-carboxamide
CID 135413620
2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylbutyl)acetamide
CID 136059390

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4,5-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one (CID 135561778) is 4,5-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4,5-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4,5-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one is Cc1nc(SCC(=O)N2CCCCC2)[nH]c(=O)c1C.
What is the InChIKey of 4,5-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one?
The InChIKey is LXSOPFMRFIVLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-9-10(2)14-13(15-12(9)18)19-8-11(17)16-6-4-3-5-7-16/h3-8H2,1-2H3,(H,14,15,18).
What are the key properties of 4,5-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one?
4,5-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one has a molecular weight of 281.38 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135561778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).