ethyl 2-(6-tert-butylpyrimidin-4-yl)sulfanylacetate

C12H18N2O2S — CID 165372070

IUPACethyl 2-(6-tert-butylpyrimidin-4-yl)sulfanylacetate
SMILESCCOC(=O)CSc1cc(C(C)(C)C)ncn1
InChIInChI=1S/C12H18N2O2S/c1-5-16-11(15)7-17-10-6-9(12(2,3)4)13-8-14-10/h6,8H,5,7H2,1-4H3
InChIKeyGKPMEGMKQJRVFO-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.43
Rot. Bonds4

About ethyl 2-(6-tert-butylpyrimidin-4-yl)sulfanylacetate

ethyl 2-(6-tert-butylpyrimidin-4-yl)sulfanylacetate (PubChem CID 165372070) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is ethyl 2-(6-tert-butylpyrimidin-4-yl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(6-tert-butylpyrimidin-4-yl)sulfanylacetate
PubChem CID165372070
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Nameethyl 2-(6-tert-butylpyrimidin-4-yl)sulfanylacetate
SMILESCCOC(=O)CSc1cc(C(C)(C)C)ncn1
InChIInChI=1S/C12H18N2O2S/c1-5-16-11(15)7-17-10-6-9(12(2,3)4)13-8-14-10/h6,8H,5,7H2,1-4H3
InChIKeyGKPMEGMKQJRVFO-UHFFFAOYSA-N
XLogP2.43
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-tert-butylpyrimidin-4-yl)sulfanylacetate?
The IUPAC name of ethyl 2-(6-tert-butylpyrimidin-4-yl)sulfanylacetate (CID 165372070) is ethyl 2-(6-tert-butylpyrimidin-4-yl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(6-tert-butylpyrimidin-4-yl)sulfanylacetate?
The canonical SMILES for ethyl 2-(6-tert-butylpyrimidin-4-yl)sulfanylacetate is CCOC(=O)CSc1cc(C(C)(C)C)ncn1.
What is the InChIKey of ethyl 2-(6-tert-butylpyrimidin-4-yl)sulfanylacetate?
The InChIKey is GKPMEGMKQJRVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-5-16-11(15)7-17-10-6-9(12(2,3)4)13-8-14-10/h6,8H,5,7H2,1-4H3.
What are the key properties of ethyl 2-(6-tert-butylpyrimidin-4-yl)sulfanylacetate?
ethyl 2-(6-tert-butylpyrimidin-4-yl)sulfanylacetate has a molecular weight of 254.35 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-tert-butylpyrimidin-4-yl)sulfanylacetate is sourced from PubChem (CID 165372070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).