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

C8H11N3O2S — CID 80886623

IUPACmethyl 2-(6-amino-2-methylpyrimidin-4-yl)sulfanylacetate
SMILESCOC(=O)CSc1cc(N)nc(C)n1
InChIInChI=1S/C8H11N3O2S/c1-5-10-6(9)3-7(11-5)14-4-8(12)13-2/h3H,4H2,1-2H3,(H2,9,10,11)
InChIKeyXRNIDQMTOQCCPG-UHFFFAOYSA-N
MW213.26 g/mol
LogP0.63
Rot. Bonds3

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

methyl 2-(6-amino-2-methylpyrimidin-4-yl)sulfanylacetate (PubChem CID 80886623) has the molecular formula C8H11N3O2S and a molecular weight of 213.26 g/mol. Its IUPAC name is methyl 2-(6-amino-2-methylpyrimidin-4-yl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(6-amino-2-methylpyrimidin-4-yl)sulfanylacetate
PubChem CID80886623
Molecular FormulaC8H11N3O2S
Molecular Weight213.26 g/mol
Exact Mass213.06
IUPAC Namemethyl 2-(6-amino-2-methylpyrimidin-4-yl)sulfanylacetate
SMILESCOC(=O)CSc1cc(N)nc(C)n1
InChIInChI=1S/C8H11N3O2S/c1-5-10-6(9)3-7(11-5)14-4-8(12)13-2/h3H,4H2,1-2H3,(H2,9,10,11)
InChIKeyXRNIDQMTOQCCPG-UHFFFAOYSA-N
XLogP0.63
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 50.63
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-methylpyrimidin-4-yl)sulfanylacetate?
The IUPAC name of methyl 2-(6-amino-2-methylpyrimidin-4-yl)sulfanylacetate (CID 80886623) is methyl 2-(6-amino-2-methylpyrimidin-4-yl)sulfanylacetate.
What is the SMILES notation for methyl 2-(6-amino-2-methylpyrimidin-4-yl)sulfanylacetate?
The canonical SMILES for methyl 2-(6-amino-2-methylpyrimidin-4-yl)sulfanylacetate is COC(=O)CSc1cc(N)nc(C)n1.
What is the InChIKey of methyl 2-(6-amino-2-methylpyrimidin-4-yl)sulfanylacetate?
The InChIKey is XRNIDQMTOQCCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2S/c1-5-10-6(9)3-7(11-5)14-4-8(12)13-2/h3H,4H2,1-2H3,(H2,9,10,11).
What are the key properties of methyl 2-(6-amino-2-methylpyrimidin-4-yl)sulfanylacetate?
methyl 2-(6-amino-2-methylpyrimidin-4-yl)sulfanylacetate has a molecular weight of 213.26 g/mol, XLogP of 0.63, 3 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-methylpyrimidin-4-yl)sulfanylacetate is sourced from PubChem (CID 80886623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).