methyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate

C9H12N2O2S — CID 809277

IUPACmethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
SMILESCOC(=O)CSc1nc(C)cc(C)n1
InChIInChI=1S/C9H12N2O2S/c1-6-4-7(2)11-9(10-6)14-5-8(12)13-3/h4H,5H2,1-3H3
InChIKeyNOUJLSGINIIIOG-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.36
Rot. Bonds3

About methyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate

methyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate (PubChem CID 809277) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is methyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
PubChem CID809277
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Namemethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
SMILESCOC(=O)CSc1nc(C)cc(C)n1
InChIInChI=1S/C9H12N2O2S/c1-6-4-7(2)11-9(10-6)14-5-8(12)13-3/h4H,5H2,1-3H3
InChIKeyNOUJLSGINIIIOG-UHFFFAOYSA-N
XLogP1.36
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The IUPAC name of methyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate (CID 809277) is methyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate.
What is the SMILES notation for methyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The canonical SMILES for methyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate is COC(=O)CSc1nc(C)cc(C)n1.
What is the InChIKey of methyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The InChIKey is NOUJLSGINIIIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c1-6-4-7(2)11-9(10-6)14-5-8(12)13-3/h4H,5H2,1-3H3.
What are the key properties of methyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
methyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate has a molecular weight of 212.27 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 809277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).