dimethyl 2-(2,6-dimethoxy-5-methylsulfanylpyrimidin-4-yl)propanedioate

C12H16N2O6S — CID 67295411

IUPACdimethyl 2-(2,6-dimethoxy-5-methylsulfanylpyrimidin-4-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)c1nc(OC)nc(OC)c1SC
InChIInChI=1S/C12H16N2O6S/c1-17-9-8(21-5)7(13-12(14-9)20-4)6(10(15)18-2)11(16)19-3/h6H,1-5H3
InChIKeyBONXBBRIQDYFKD-UHFFFAOYSA-N
MW316.34 g/mol
LogP0.65
Rot. Bonds6

About dimethyl 2-(2,6-dimethoxy-5-methylsulfanylpyrimidin-4-yl)propanedioate

dimethyl 2-(2,6-dimethoxy-5-methylsulfanylpyrimidin-4-yl)propanedioate (PubChem CID 67295411) has the molecular formula C12H16N2O6S and a molecular weight of 316.34 g/mol. Its IUPAC name is dimethyl 2-(2,6-dimethoxy-5-methylsulfanylpyrimidin-4-yl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(2,6-dimethoxy-5-methylsulfanylpyrimidin-4-yl)propanedioate
PubChem CID67295411
Molecular FormulaC12H16N2O6S
Molecular Weight316.34 g/mol
Exact Mass316.07
IUPAC Namedimethyl 2-(2,6-dimethoxy-5-methylsulfanylpyrimidin-4-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)c1nc(OC)nc(OC)c1SC
InChIInChI=1S/C12H16N2O6S/c1-17-9-8(21-5)7(13-12(14-9)20-4)6(10(15)18-2)11(16)19-3/h6H,1-5H3
InChIKeyBONXBBRIQDYFKD-UHFFFAOYSA-N
XLogP0.65
TPSA96.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl 2-(2,6-dimethoxy-5-methylsulfanylpyrimidin-4-yl)propanedioate 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 dimethyl 2-(2,6-dimethoxy-5-methylsulfanylpyrimidin-4-yl)propanedioate?
The IUPAC name of dimethyl 2-(2,6-dimethoxy-5-methylsulfanylpyrimidin-4-yl)propanedioate (CID 67295411) is dimethyl 2-(2,6-dimethoxy-5-methylsulfanylpyrimidin-4-yl)propanedioate.
What is the SMILES notation for dimethyl 2-(2,6-dimethoxy-5-methylsulfanylpyrimidin-4-yl)propanedioate?
The canonical SMILES for dimethyl 2-(2,6-dimethoxy-5-methylsulfanylpyrimidin-4-yl)propanedioate is COC(=O)C(C(=O)OC)c1nc(OC)nc(OC)c1SC.
What is the InChIKey of dimethyl 2-(2,6-dimethoxy-5-methylsulfanylpyrimidin-4-yl)propanedioate?
The InChIKey is BONXBBRIQDYFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6S/c1-17-9-8(21-5)7(13-12(14-9)20-4)6(10(15)18-2)11(16)19-3/h6H,1-5H3.
What are the key properties of dimethyl 2-(2,6-dimethoxy-5-methylsulfanylpyrimidin-4-yl)propanedioate?
dimethyl 2-(2,6-dimethoxy-5-methylsulfanylpyrimidin-4-yl)propanedioate has a molecular weight of 316.34 g/mol, XLogP of 0.65, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2,6-dimethoxy-5-methylsulfanylpyrimidin-4-yl)propanedioate is sourced from PubChem (CID 67295411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).