2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate

C11H8N3O2S- — CID 58904910

IUPAC2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
SMILESO=C([O-])CSc1nccc(-c2ccccn2)n1
InChIInChI=1S/C11H9N3O2S/c15-10(16)7-17-11-13-6-4-9(14-11)8-3-1-2-5-12-8/h1-6H,7H2,(H,15,16)/p-1
InChIKeyUANCNASEXMNNGC-UHFFFAOYSA-M
MW246.27 g/mol
LogP0.38
Rot. Bonds4

About 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate

2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate (PubChem CID 58904910) has the molecular formula C11H8N3O2S- and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Name2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
PubChem CID58904910
Molecular FormulaC11H8N3O2S-
Molecular Weight246.27 g/mol
Exact Mass246.03
IUPAC Name2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
SMILESO=C([O-])CSc1nccc(-c2ccccn2)n1
InChIInChI=1S/C11H9N3O2S/c15-10(16)7-17-11-13-6-4-9(14-11)8-3-1-2-5-12-8/h1-6H,7H2,(H,15,16)/p-1
InChIKeyUANCNASEXMNNGC-UHFFFAOYSA-M
XLogP0.38
TPSA78.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopropyl-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetamide
CID 58904928
2-methoxyethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
CID 58905005
methyl (Z)-3-methoxy-4-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylbut-2-enoate
CID 58904810
3-acetyloxybutan-2-yl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
CID 58905046
propan-2-yl 2-[2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetyl]oxypropanoate
CID 58904978
N-(4-chlorophenyl)-N-methyl-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetamide
CID 58905098
(2-oxo-1,3-diazinan-5-yl) 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
CID 58904977
N-cyclohexyl-N-methyl-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetamide
CID 58905048
2-(diacetylamino)ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
CID 58904917
2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetonitrile
CID 58904986
2-(dimethylcarbamoylsulfanyl)ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
CID 58904819
(2,2,3,3-tetrafluorocyclobutyl) 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
CID 58905042

Frequently Asked Questions

What is the IUPAC name of 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate?
The IUPAC name of 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate (CID 58904910) is 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate.
What is the SMILES notation for 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate?
The canonical SMILES for 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate is O=C([O-])CSc1nccc(-c2ccccn2)n1.
What is the InChIKey of 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate?
The InChIKey is UANCNASEXMNNGC-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H9N3O2S/c15-10(16)7-17-11-13-6-4-9(14-11)8-3-1-2-5-12-8/h1-6H,7H2,(H,15,16)/p-1.
What are the key properties of 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate?
2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate has a molecular weight of 246.27 g/mol, XLogP of 0.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 58904910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).