1-[2-(5-methylpyrimidin-2-yl)sulfanylacetyl]piperidin-4-one

C12H15N3O2S — CID 61382896

IUPAC1-[2-(5-methylpyrimidin-2-yl)sulfanylacetyl]piperidin-4-one
SMILESCc1cnc(SCC(=O)N2CCC(=O)CC2)nc1
InChIInChI=1S/C12H15N3O2S/c1-9-6-13-12(14-7-9)18-8-11(17)15-4-2-10(16)3-5-15/h6-7H,2-5,8H2,1H3
InChIKeyNSCDPGJVEXZMAA-UHFFFAOYSA-N
MW265.34 g/mol
LogP1.07
Rot. Bonds3

About 1-[2-(5-methylpyrimidin-2-yl)sulfanylacetyl]piperidin-4-one

1-[2-(5-methylpyrimidin-2-yl)sulfanylacetyl]piperidin-4-one (PubChem CID 61382896) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 1-[2-(5-methylpyrimidin-2-yl)sulfanylacetyl]piperidin-4-one.

Molecular Properties

Compound Name1-[2-(5-methylpyrimidin-2-yl)sulfanylacetyl]piperidin-4-one
PubChem CID61382896
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name1-[2-(5-methylpyrimidin-2-yl)sulfanylacetyl]piperidin-4-one
SMILESCc1cnc(SCC(=O)N2CCC(=O)CC2)nc1
InChIInChI=1S/C12H15N3O2S/c1-9-6-13-12(14-7-9)18-8-11(17)15-4-2-10(16)3-5-15/h6-7H,2-5,8H2,1H3
InChIKeyNSCDPGJVEXZMAA-UHFFFAOYSA-N
XLogP1.07
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-Amino-2-{[2-oxo-2-(1-piperidinyl)ethyl]thio}-5-pyrimidinecarbonitrile
CID 787396
1-(3-Methylpiperidin-1-yl)-2-pyrimidin-2-ylsulfanylethanone
CID 4433809
1,3-Dimethyl-4-{[2-(propylthio)pyrimidin-5-yl]methyl}piperazin-2-one
CID 56709017
1-(Piperidin-1-yl)-2-(pyrimidin-2-ylsulfanyl)ethanone
CID 4672813
3-(5-Fluoro-pyrimidin-2-ylsulfanyl)-piperidine-1-carboxylic acid tert-butyl ester
CID 71302743
4-(5-Fluoro-pyrimidin-2-ylsulfanyl)-piperidine-1-carboxylic acid tert-butyl ester
CID 71303126
tert-butyl (3S)-3-(5-fluoropyrimidin-2-yl)sulfanylpiperidine-1-carboxylate
CID 97031826
tert-butyl (3R)-3-(5-fluoropyrimidin-2-yl)sulfanylpiperidine-1-carboxylate
CID 97031827
1-Cyclohexyl-4-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperazin-2-one
CID 16672892
1-Cyclohexyl-4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-2-one
CID 16677871
7-(Ethylsulfanyl)-3-[2-oxo-2-(piperidin-1-YL)ethyl]-3H,4H-[1,3]diazino[4,5-D]pyrimidin-4-one
CID 50765406
2-(2,2-Dimethylpropanoyl)-7-{[2-(ethylthio)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decane
CID 56748608

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-methylpyrimidin-2-yl)sulfanylacetyl]piperidin-4-one?
The IUPAC name of 1-[2-(5-methylpyrimidin-2-yl)sulfanylacetyl]piperidin-4-one (CID 61382896) is 1-[2-(5-methylpyrimidin-2-yl)sulfanylacetyl]piperidin-4-one.
What is the SMILES notation for 1-[2-(5-methylpyrimidin-2-yl)sulfanylacetyl]piperidin-4-one?
The canonical SMILES for 1-[2-(5-methylpyrimidin-2-yl)sulfanylacetyl]piperidin-4-one is Cc1cnc(SCC(=O)N2CCC(=O)CC2)nc1.
What is the InChIKey of 1-[2-(5-methylpyrimidin-2-yl)sulfanylacetyl]piperidin-4-one?
The InChIKey is NSCDPGJVEXZMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-9-6-13-12(14-7-9)18-8-11(17)15-4-2-10(16)3-5-15/h6-7H,2-5,8H2,1H3.
What are the key properties of 1-[2-(5-methylpyrimidin-2-yl)sulfanylacetyl]piperidin-4-one?
1-[2-(5-methylpyrimidin-2-yl)sulfanylacetyl]piperidin-4-one has a molecular weight of 265.34 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-methylpyrimidin-2-yl)sulfanylacetyl]piperidin-4-one is sourced from PubChem (CID 61382896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).