tert-butyl 2-(4-ethyl-2-methylsulfanylpyrimidin-5-yl)oxyacetate

C13H20N2O3S — CID 118095825

IUPACtert-butyl 2-(4-ethyl-2-methylsulfanylpyrimidin-5-yl)oxyacetate
SMILESCCc1nc(SC)ncc1OCC(=O)OC(C)(C)C
InChIInChI=1S/C13H20N2O3S/c1-6-9-10(7-14-12(15-9)19-5)17-8-11(16)18-13(2,3)4/h7H,6,8H2,1-5H3
InChIKeyMEPGRCFYUPXUJT-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.48
Rot. Bonds5

About tert-butyl 2-(4-ethyl-2-methylsulfanylpyrimidin-5-yl)oxyacetate

tert-butyl 2-(4-ethyl-2-methylsulfanylpyrimidin-5-yl)oxyacetate (PubChem CID 118095825) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is tert-butyl 2-(4-ethyl-2-methylsulfanylpyrimidin-5-yl)oxyacetate.

Molecular Properties

Compound Nametert-butyl 2-(4-ethyl-2-methylsulfanylpyrimidin-5-yl)oxyacetate
PubChem CID118095825
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Nametert-butyl 2-(4-ethyl-2-methylsulfanylpyrimidin-5-yl)oxyacetate
SMILESCCc1nc(SC)ncc1OCC(=O)OC(C)(C)C
InChIInChI=1S/C13H20N2O3S/c1-6-9-10(7-14-12(15-9)19-5)17-8-11(16)18-13(2,3)4/h7H,6,8H2,1-5H3
InChIKeyMEPGRCFYUPXUJT-UHFFFAOYSA-N
XLogP2.48
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-ethyl-2-methylsulfanylpyrimidin-5-yl)oxyacetate?
The IUPAC name of tert-butyl 2-(4-ethyl-2-methylsulfanylpyrimidin-5-yl)oxyacetate (CID 118095825) is tert-butyl 2-(4-ethyl-2-methylsulfanylpyrimidin-5-yl)oxyacetate.
What is the SMILES notation for tert-butyl 2-(4-ethyl-2-methylsulfanylpyrimidin-5-yl)oxyacetate?
The canonical SMILES for tert-butyl 2-(4-ethyl-2-methylsulfanylpyrimidin-5-yl)oxyacetate is CCc1nc(SC)ncc1OCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(4-ethyl-2-methylsulfanylpyrimidin-5-yl)oxyacetate?
The InChIKey is MEPGRCFYUPXUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-6-9-10(7-14-12(15-9)19-5)17-8-11(16)18-13(2,3)4/h7H,6,8H2,1-5H3.
What are the key properties of tert-butyl 2-(4-ethyl-2-methylsulfanylpyrimidin-5-yl)oxyacetate?
tert-butyl 2-(4-ethyl-2-methylsulfanylpyrimidin-5-yl)oxyacetate has a molecular weight of 284.38 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-ethyl-2-methylsulfanylpyrimidin-5-yl)oxyacetate is sourced from PubChem (CID 118095825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).