2-[5-(hydroxymethyl)pyrimidin-2-yl]sulfanyl-1-piperidin-1-ylethanone

C12H17N3O2S — CID 114236281

IUPAC2-[5-(hydroxymethyl)pyrimidin-2-yl]sulfanyl-1-piperidin-1-ylethanone
SMILESO=C(CSc1ncc(CO)cn1)N1CCCCC1
InChIInChI=1S/C12H17N3O2S/c16-8-10-6-13-12(14-7-10)18-9-11(17)15-4-2-1-3-5-15/h6-7,16H,1-5,8-9H2
InChIKeyANUZKXXPZCQSSR-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.07
Rot. Bonds4

About 2-[5-(hydroxymethyl)pyrimidin-2-yl]sulfanyl-1-piperidin-1-ylethanone

2-[5-(hydroxymethyl)pyrimidin-2-yl]sulfanyl-1-piperidin-1-ylethanone (PubChem CID 114236281) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-[5-(hydroxymethyl)pyrimidin-2-yl]sulfanyl-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[5-(hydroxymethyl)pyrimidin-2-yl]sulfanyl-1-piperidin-1-ylethanone
PubChem CID114236281
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name2-[5-(hydroxymethyl)pyrimidin-2-yl]sulfanyl-1-piperidin-1-ylethanone
SMILESO=C(CSc1ncc(CO)cn1)N1CCCCC1
InChIInChI=1S/C12H17N3O2S/c16-8-10-6-13-12(14-7-10)18-9-11(17)15-4-2-1-3-5-15/h6-7,16H,1-5,8-9H2
InChIKeyANUZKXXPZCQSSR-UHFFFAOYSA-N
XLogP1.07
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-(hydroxymethyl)pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 114236277
2-[4-(hydroxymethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 113371968
2-pyrimidin-2-ylsulfanyl-1-[4-(2-pyrimidin-2-ylsulfanylacetyl)piperazin-1-yl]ethanone
CID 1239284
1-(azepan-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 56731932
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(azocan-1-yl)ethanone
CID 51073353
1-[2-(5-methylpyrimidin-2-yl)sulfanylacetyl]piperidin-4-one
CID 61382896
ethyl 4-amino-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidine-5-carboxylate
CID 864483
1-(azetidin-1-yl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylethanone
CID 66150442
5-[2-(azocan-1-yl)-2-oxoethyl]sulfanylfuran-2-carboxylic acid
CID 63942950
2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
CID 2952889
1-[2-(5-methylpyrimidin-2-yl)sulfanylacetyl]piperidine-4-carbohydrazide
CID 63590293
2-(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 811931

Frequently Asked Questions

What is the IUPAC name of 2-[5-(hydroxymethyl)pyrimidin-2-yl]sulfanyl-1-piperidin-1-ylethanone?
The IUPAC name of 2-[5-(hydroxymethyl)pyrimidin-2-yl]sulfanyl-1-piperidin-1-ylethanone (CID 114236281) is 2-[5-(hydroxymethyl)pyrimidin-2-yl]sulfanyl-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[5-(hydroxymethyl)pyrimidin-2-yl]sulfanyl-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[5-(hydroxymethyl)pyrimidin-2-yl]sulfanyl-1-piperidin-1-ylethanone is O=C(CSc1ncc(CO)cn1)N1CCCCC1.
What is the InChIKey of 2-[5-(hydroxymethyl)pyrimidin-2-yl]sulfanyl-1-piperidin-1-ylethanone?
The InChIKey is ANUZKXXPZCQSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c16-8-10-6-13-12(14-7-10)18-9-11(17)15-4-2-1-3-5-15/h6-7,16H,1-5,8-9H2.
What are the key properties of 2-[5-(hydroxymethyl)pyrimidin-2-yl]sulfanyl-1-piperidin-1-ylethanone?
2-[5-(hydroxymethyl)pyrimidin-2-yl]sulfanyl-1-piperidin-1-ylethanone has a molecular weight of 267.35 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(hydroxymethyl)pyrimidin-2-yl]sulfanyl-1-piperidin-1-ylethanone is sourced from PubChem (CID 114236281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).