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

C11H15N3O2S — CID 114236277

IUPAC2-[5-(hydroxymethyl)pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone
SMILESO=C(CSc1ncc(CO)cn1)N1CCCC1
InChIInChI=1S/C11H15N3O2S/c15-7-9-5-12-11(13-6-9)17-8-10(16)14-3-1-2-4-14/h5-6,15H,1-4,7-8H2
InChIKeyYVJGQOYIZBRPNI-UHFFFAOYSA-N
MW253.33 g/mol
LogP0.68
Rot. Bonds4

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

2-[5-(hydroxymethyl)pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone (PubChem CID 114236277) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is 2-[5-(hydroxymethyl)pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[5-(hydroxymethyl)pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone
PubChem CID114236277
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC Name2-[5-(hydroxymethyl)pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone
SMILESO=C(CSc1ncc(CO)cn1)N1CCCC1
InChIInChI=1S/C11H15N3O2S/c15-7-9-5-12-11(13-6-9)17-8-10(16)14-3-1-2-4-14/h5-6,15H,1-4,7-8H2
InChIKeyYVJGQOYIZBRPNI-UHFFFAOYSA-N
XLogP0.68
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-(hydroxymethyl)pyrimidin-2-yl]sulfanyl-1-piperidin-1-ylethanone
CID 114236281
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-[2-(5-methylpyrimidin-2-yl)sulfanylacetyl]piperidin-4-one
CID 61382896
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-(azetidin-1-yl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylethanone
CID 66150442
2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
CID 2952889
ethyl 4-amino-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidine-5-carboxylate
CID 864483
1-[2-(5-methylpyrimidin-2-yl)sulfanylacetyl]piperidine-4-carbohydrazide
CID 63590293
ethyl 4-amino-2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 115279921
2-(1-methylimidazol-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 4064035

Frequently Asked Questions

What is the IUPAC name of 2-[5-(hydroxymethyl)pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[5-(hydroxymethyl)pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone (CID 114236277) is 2-[5-(hydroxymethyl)pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[5-(hydroxymethyl)pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[5-(hydroxymethyl)pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone is O=C(CSc1ncc(CO)cn1)N1CCCC1.
What is the InChIKey of 2-[5-(hydroxymethyl)pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone?
The InChIKey is YVJGQOYIZBRPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S/c15-7-9-5-12-11(13-6-9)17-8-10(16)14-3-1-2-4-14/h5-6,15H,1-4,7-8H2.
What are the key properties of 2-[5-(hydroxymethyl)pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone?
2-[5-(hydroxymethyl)pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone has a molecular weight of 253.33 g/mol, XLogP of 0.68, 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-pyrrolidin-1-ylethanone is sourced from PubChem (CID 114236277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).