ethyl 2-[6-(methylsulfonylmethyl)-2-pyridin-2-ylpyrimidin-4-yl]sulfanylacetate

C15H17N3O4S2 — CID 3803290

IUPACethyl 2-[6-(methylsulfonylmethyl)-2-pyridin-2-ylpyrimidin-4-yl]sulfanylacetate
SMILESCCOC(=O)CSc1cc(CS(C)(=O)=O)nc(-c2ccccn2)n1
InChIInChI=1S/C15H17N3O4S2/c1-3-22-14(19)9-23-13-8-11(10-24(2,20)21)17-15(18-13)12-6-4-5-7-16-12/h4-8H,3,9-10H2,1-2H3
InChIKeyOWZNLQZWUPRUPK-UHFFFAOYSA-N
MW367.45 g/mol
LogP1.74
Rot. Bonds7

About ethyl 2-[6-(methylsulfonylmethyl)-2-pyridin-2-ylpyrimidin-4-yl]sulfanylacetate

ethyl 2-[6-(methylsulfonylmethyl)-2-pyridin-2-ylpyrimidin-4-yl]sulfanylacetate (PubChem CID 3803290) has the molecular formula C15H17N3O4S2 and a molecular weight of 367.45 g/mol. Its IUPAC name is ethyl 2-[6-(methylsulfonylmethyl)-2-pyridin-2-ylpyrimidin-4-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[6-(methylsulfonylmethyl)-2-pyridin-2-ylpyrimidin-4-yl]sulfanylacetate
PubChem CID3803290
Molecular FormulaC15H17N3O4S2
Molecular Weight367.45 g/mol
Exact Mass367.07
IUPAC Nameethyl 2-[6-(methylsulfonylmethyl)-2-pyridin-2-ylpyrimidin-4-yl]sulfanylacetate
SMILESCCOC(=O)CSc1cc(CS(C)(=O)=O)nc(-c2ccccn2)n1
InChIInChI=1S/C15H17N3O4S2/c1-3-22-14(19)9-23-13-8-11(10-24(2,20)21)17-15(18-13)12-6-4-5-7-16-12/h4-8H,3,9-10H2,1-2H3
InChIKeyOWZNLQZWUPRUPK-UHFFFAOYSA-N
XLogP1.74
TPSA99.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(methylsulfonylmethyl)-2-pyridin-2-ylpyrimidin-4-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[6-(methylsulfonylmethyl)-2-pyridin-2-ylpyrimidin-4-yl]sulfanylacetate (CID 3803290) is ethyl 2-[6-(methylsulfonylmethyl)-2-pyridin-2-ylpyrimidin-4-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[6-(methylsulfonylmethyl)-2-pyridin-2-ylpyrimidin-4-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[6-(methylsulfonylmethyl)-2-pyridin-2-ylpyrimidin-4-yl]sulfanylacetate is CCOC(=O)CSc1cc(CS(C)(=O)=O)nc(-c2ccccn2)n1.
What is the InChIKey of ethyl 2-[6-(methylsulfonylmethyl)-2-pyridin-2-ylpyrimidin-4-yl]sulfanylacetate?
The InChIKey is OWZNLQZWUPRUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4S2/c1-3-22-14(19)9-23-13-8-11(10-24(2,20)21)17-15(18-13)12-6-4-5-7-16-12/h4-8H,3,9-10H2,1-2H3.
What are the key properties of ethyl 2-[6-(methylsulfonylmethyl)-2-pyridin-2-ylpyrimidin-4-yl]sulfanylacetate?
ethyl 2-[6-(methylsulfonylmethyl)-2-pyridin-2-ylpyrimidin-4-yl]sulfanylacetate has a molecular weight of 367.45 g/mol, XLogP of 1.74, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(methylsulfonylmethyl)-2-pyridin-2-ylpyrimidin-4-yl]sulfanylacetate is sourced from PubChem (CID 3803290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).