2-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

C13H19N3O2S — CID 9144074

IUPAC2-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESC[C@@H]1C[C@H](C)CN(C(=O)CSc2nccc(=O)[nH]2)C1
InChIInChI=1S/C13H19N3O2S/c1-9-5-10(2)7-16(6-9)12(18)8-19-13-14-4-3-11(17)15-13/h3-4,9-10H,5-8H2,1-2H3,(H,14,15,17)/t9-,10+
InChIKeyOGQVKEAAOVKWQQ-AOOOYVTPSA-N
MW281.38 g/mol
LogP1.37
Rot. Bonds3

About 2-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

2-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 9144074) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID9144074
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name2-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESC[C@@H]1C[C@H](C)CN(C(=O)CSc2nccc(=O)[nH]2)C1
InChIInChI=1S/C13H19N3O2S/c1-9-5-10(2)7-16(6-9)12(18)8-19-13-14-4-3-11(17)15-13/h3-4,9-10H,5-8H2,1-2H3,(H,14,15,17)/t9-,10+
InChIKeyOGQVKEAAOVKWQQ-AOOOYVTPSA-N
XLogP1.37
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 ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one with MolForge

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Related Compounds

2-(4-Hydroxy-6-methyl-pyrimidin-2-ylsulfanyl)-1-piperidin-1-yl-ethanone
CID 135421456
1-(2,6-Dimethyl-piperidin-1-yl)-2-(4-hydroxy-pyrimidin-2-ylsulfanyl)-ethanone
CID 3149634
4-amino-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 135505010
4-amino-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 135490319
N-cyclohexyl-N-ethyl-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 2360188
N-cyclohexyl-N-methyl-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 2362539
4-methyl-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 135413970
2-(6-Amino-4-hydroxypyrimidin-2-ylthio)-1-piperidylethan-1-one
CID 135447409
4-amino-2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 135457190
2-[(4-hydroxypyrimidin-2-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide
CID 3149633
2-[2-(Piperidin-1-yl)ethyl]thiopyrimidin-4(3h)-one
CID 110379577
6-methoxy-2-{[2-oxo-2-(1-piperidinyl)ethyl]thio}-4(3H)-pyrimidinone
CID 3727771

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (CID 9144074) is 2-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is C[C@@H]1C[C@H](C)CN(C(=O)CSc2nccc(=O)[nH]2)C1.
What is the InChIKey of 2-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is OGQVKEAAOVKWQQ-AOOOYVTPSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-9-5-10(2)7-16(6-9)12(18)8-19-13-14-4-3-11(17)15-13/h3-4,9-10H,5-8H2,1-2H3,(H,14,15,17)/t9-,10+.
What are the key properties of 2-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
2-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 281.38 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 9144074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).