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

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Related Compounds

3-(4,6-dimethoxypyrimidin-2-yl)sulfanylbutan-2-one
CID 56980718
(2R)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutanoic acid
CID 820742
2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-ethylpentan-1-ol
CID 18966120
ethyl (2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanoate
CID 864590
2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-N-(propan-2-ylideneamino)acetamide
CID 3653479
ethyl (2S)-2-(4,6-dichloropyrimidin-2-yl)sulfanylbutanoate
CID 125472288
2-(4,6-dimethoxypyrimidin-2-yl)sulfanylpentan-3-yldiazene
CID 57318345
2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-4,4,4-trifluorobutanal
CID 18966116
3-(4,6-dimethoxypyrimidin-2-yl)sulfanylpropan-1-ol
CID 115355266
3-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-1-imino-4-methylpentan-2-one
CID 57133759
2-bromo-5-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-6,6-dimethylhept-2-enoic acid
CID 154242025
3-(4,6-dimethoxypyrimidin-2-yl)-2-methylpropanoic acid
CID 105483713

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).