3-(4,6-dimethoxypyrimidin-2-yl)sulfanylpentan-2-one

C11H16N2O3S — CID 18966272

IUPAC3-(4,6-dimethoxypyrimidin-2-yl)sulfanylpentan-2-one
SMILESCCC(Sc1nc(OC)cc(OC)n1)C(C)=O
InChIInChI=1S/C11H16N2O3S/c1-5-8(7(2)14)17-11-12-9(15-3)6-10(13-11)16-4/h6,8H,5H2,1-4H3
InChIKeyHHLSDLVENWGOPA-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.95
Rot. Bonds6

About 3-(4,6-dimethoxypyrimidin-2-yl)sulfanylpentan-2-one

3-(4,6-dimethoxypyrimidin-2-yl)sulfanylpentan-2-one (PubChem CID 18966272) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 3-(4,6-dimethoxypyrimidin-2-yl)sulfanylpentan-2-one.

Molecular Properties

Compound Name3-(4,6-dimethoxypyrimidin-2-yl)sulfanylpentan-2-one
PubChem CID18966272
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name3-(4,6-dimethoxypyrimidin-2-yl)sulfanylpentan-2-one
SMILESCCC(Sc1nc(OC)cc(OC)n1)C(C)=O
InChIInChI=1S/C11H16N2O3S/c1-5-8(7(2)14)17-11-12-9(15-3)6-10(13-11)16-4/h6,8H,5H2,1-4H3
InChIKeyHHLSDLVENWGOPA-UHFFFAOYSA-N
XLogP1.95
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(4,6-dimethoxypyrimidin-2-yl)sulfanylpentan-2-one 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 3-(4,6-dimethoxypyrimidin-2-yl)sulfanylpentan-2-one?
The IUPAC name of 3-(4,6-dimethoxypyrimidin-2-yl)sulfanylpentan-2-one (CID 18966272) is 3-(4,6-dimethoxypyrimidin-2-yl)sulfanylpentan-2-one.
What is the SMILES notation for 3-(4,6-dimethoxypyrimidin-2-yl)sulfanylpentan-2-one?
The canonical SMILES for 3-(4,6-dimethoxypyrimidin-2-yl)sulfanylpentan-2-one is CCC(Sc1nc(OC)cc(OC)n1)C(C)=O.
What is the InChIKey of 3-(4,6-dimethoxypyrimidin-2-yl)sulfanylpentan-2-one?
The InChIKey is HHLSDLVENWGOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-5-8(7(2)14)17-11-12-9(15-3)6-10(13-11)16-4/h6,8H,5H2,1-4H3.
What are the key properties of 3-(4,6-dimethoxypyrimidin-2-yl)sulfanylpentan-2-one?
3-(4,6-dimethoxypyrimidin-2-yl)sulfanylpentan-2-one has a molecular weight of 256.33 g/mol, XLogP of 1.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethoxypyrimidin-2-yl)sulfanylpentan-2-one is sourced from PubChem (CID 18966272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).