ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylpentanoate

C13H20N2O2S — CID 15070581

IUPACethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylpentanoate
SMILESCCCC(Sc1nc(C)cc(C)n1)C(=O)OCC
InChIInChI=1S/C13H20N2O2S/c1-5-7-11(12(16)17-6-2)18-13-14-9(3)8-10(4)15-13/h8,11H,5-7H2,1-4H3
InChIKeyHFGRGACHRFVSAI-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.92
Rot. Bonds6

About ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylpentanoate

ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylpentanoate (PubChem CID 15070581) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylpentanoate.

Molecular Properties

Compound Nameethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylpentanoate
PubChem CID15070581
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Nameethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylpentanoate
SMILESCCCC(Sc1nc(C)cc(C)n1)C(=O)OCC
InChIInChI=1S/C13H20N2O2S/c1-5-7-11(12(16)17-6-2)18-13-14-9(3)8-10(4)15-13/h8,11H,5-7H2,1-4H3
InChIKeyHFGRGACHRFVSAI-UHFFFAOYSA-N
XLogP2.92
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylpentanoate 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 ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylpentanoate?
The IUPAC name of ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylpentanoate (CID 15070581) is ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylpentanoate.
What is the SMILES notation for ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylpentanoate?
The canonical SMILES for ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylpentanoate is CCCC(Sc1nc(C)cc(C)n1)C(=O)OCC.
What is the InChIKey of ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylpentanoate?
The InChIKey is HFGRGACHRFVSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-5-7-11(12(16)17-6-2)18-13-14-9(3)8-10(4)15-13/h8,11H,5-7H2,1-4H3.
What are the key properties of ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylpentanoate?
ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylpentanoate has a molecular weight of 268.38 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylpentanoate is sourced from PubChem (CID 15070581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).