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

C13H13N3O2S — CID 123403386

IUPACethyl 2-(4-pyridin-4-ylpyrimidin-2-yl)sulfanylacetate
SMILESCCOC(=O)CSc1nccc(-c2ccncc2)n1
InChIInChI=1S/C13H13N3O2S/c1-2-18-12(17)9-19-13-15-8-5-11(16-13)10-3-6-14-7-4-10/h3-8H,2,9H2,1H3
InChIKeyJTRNOUOLIUPWHF-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.19
Rot. Bonds5

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

ethyl 2-(4-pyridin-4-ylpyrimidin-2-yl)sulfanylacetate (PubChem CID 123403386) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is ethyl 2-(4-pyridin-4-ylpyrimidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(4-pyridin-4-ylpyrimidin-2-yl)sulfanylacetate
PubChem CID123403386
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Nameethyl 2-(4-pyridin-4-ylpyrimidin-2-yl)sulfanylacetate
SMILESCCOC(=O)CSc1nccc(-c2ccncc2)n1
InChIInChI=1S/C13H13N3O2S/c1-2-18-12(17)9-19-13-15-8-5-11(16-13)10-3-6-14-7-4-10/h3-8H,2,9H2,1H3
InChIKeyJTRNOUOLIUPWHF-UHFFFAOYSA-N
XLogP2.19
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-pyridin-4-ylpyrimidin-2-yl)sulfanylacetate?
The IUPAC name of ethyl 2-(4-pyridin-4-ylpyrimidin-2-yl)sulfanylacetate (CID 123403386) is ethyl 2-(4-pyridin-4-ylpyrimidin-2-yl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(4-pyridin-4-ylpyrimidin-2-yl)sulfanylacetate?
The canonical SMILES for ethyl 2-(4-pyridin-4-ylpyrimidin-2-yl)sulfanylacetate is CCOC(=O)CSc1nccc(-c2ccncc2)n1.
What is the InChIKey of ethyl 2-(4-pyridin-4-ylpyrimidin-2-yl)sulfanylacetate?
The InChIKey is JTRNOUOLIUPWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-2-18-12(17)9-19-13-15-8-5-11(16-13)10-3-6-14-7-4-10/h3-8H,2,9H2,1H3.
What are the key properties of ethyl 2-(4-pyridin-4-ylpyrimidin-2-yl)sulfanylacetate?
ethyl 2-(4-pyridin-4-ylpyrimidin-2-yl)sulfanylacetate has a molecular weight of 275.33 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-pyridin-4-ylpyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 123403386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).