methyl 2-(6-amino-2-ethylpyrimidin-4-yl)sulfanylacetate

C9H13N3O2S — CID 80937418

IUPACmethyl 2-(6-amino-2-ethylpyrimidin-4-yl)sulfanylacetate
SMILESCCc1nc(N)cc(SCC(=O)OC)n1
InChIInChI=1S/C9H13N3O2S/c1-3-7-11-6(10)4-8(12-7)15-5-9(13)14-2/h4H,3,5H2,1-2H3,(H2,10,11,12)
InChIKeyMCQYOPAJHZRPHY-UHFFFAOYSA-N
MW227.29 g/mol
LogP0.89
Rot. Bonds4

About methyl 2-(6-amino-2-ethylpyrimidin-4-yl)sulfanylacetate

methyl 2-(6-amino-2-ethylpyrimidin-4-yl)sulfanylacetate (PubChem CID 80937418) has the molecular formula C9H13N3O2S and a molecular weight of 227.29 g/mol. Its IUPAC name is methyl 2-(6-amino-2-ethylpyrimidin-4-yl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(6-amino-2-ethylpyrimidin-4-yl)sulfanylacetate
PubChem CID80937418
Molecular FormulaC9H13N3O2S
Molecular Weight227.29 g/mol
Exact Mass227.07
IUPAC Namemethyl 2-(6-amino-2-ethylpyrimidin-4-yl)sulfanylacetate
SMILESCCc1nc(N)cc(SCC(=O)OC)n1
InChIInChI=1S/C9H13N3O2S/c1-3-7-11-6(10)4-8(12-7)15-5-9(13)14-2/h4H,3,5H2,1-2H3,(H2,10,11,12)
InChIKeyMCQYOPAJHZRPHY-UHFFFAOYSA-N
XLogP0.89
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-amino-2-ethylpyrimidin-4-yl)sulfanylacetate?
The IUPAC name of methyl 2-(6-amino-2-ethylpyrimidin-4-yl)sulfanylacetate (CID 80937418) is methyl 2-(6-amino-2-ethylpyrimidin-4-yl)sulfanylacetate.
What is the SMILES notation for methyl 2-(6-amino-2-ethylpyrimidin-4-yl)sulfanylacetate?
The canonical SMILES for methyl 2-(6-amino-2-ethylpyrimidin-4-yl)sulfanylacetate is CCc1nc(N)cc(SCC(=O)OC)n1.
What is the InChIKey of methyl 2-(6-amino-2-ethylpyrimidin-4-yl)sulfanylacetate?
The InChIKey is MCQYOPAJHZRPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S/c1-3-7-11-6(10)4-8(12-7)15-5-9(13)14-2/h4H,3,5H2,1-2H3,(H2,10,11,12).
What are the key properties of methyl 2-(6-amino-2-ethylpyrimidin-4-yl)sulfanylacetate?
methyl 2-(6-amino-2-ethylpyrimidin-4-yl)sulfanylacetate has a molecular weight of 227.29 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-amino-2-ethylpyrimidin-4-yl)sulfanylacetate is sourced from PubChem (CID 80937418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).