2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

C13H19N3O2S — CID 3149634

IUPAC2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCC1CCCC(C)N1C(=O)CSc1nccc(=O)[nH]1
InChIInChI=1S/C13H19N3O2S/c1-9-4-3-5-10(2)16(9)12(18)8-19-13-14-7-6-11(17)15-13/h6-7,9-10H,3-5,8H2,1-2H3,(H,14,15,17)
InChIKeyDGLIGBDVYOMLHE-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.65
Rot. Bonds3

About 2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 3149634) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID3149634
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCC1CCCC(C)N1C(=O)CSc1nccc(=O)[nH]1
InChIInChI=1S/C13H19N3O2S/c1-9-4-3-5-10(2)16(9)12(18)8-19-13-14-7-6-11(17)15-13/h6-7,9-10H,3-5,8H2,1-2H3,(H,14,15,17)
InChIKeyDGLIGBDVYOMLHE-UHFFFAOYSA-N
XLogP1.65
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 ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 860108
2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 2350852
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 8706887
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 8706893
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 11901333
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 2355238
2-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanyl-1H-pyrimidin-6-one
CID 9143622
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone
CID 25406812
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-phenylsulfanylethanone
CID 2355289
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-phenylsulfanylethanone
CID 2355287
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 7392628
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 25390278

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (CID 3149634) is 2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is CC1CCCC(C)N1C(=O)CSc1nccc(=O)[nH]1.
What is the InChIKey of 2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is DGLIGBDVYOMLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-9-4-3-5-10(2)16(9)12(18)8-19-13-14-7-6-11(17)15-13/h6-7,9-10H,3-5,8H2,1-2H3,(H,14,15,17).
What are the key properties of 2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 281.38 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 3149634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).