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

C10H14N2O3S — CID 56980718

IUPAC3-(4,6-dimethoxypyrimidin-2-yl)sulfanylbutan-2-one
SMILESCOc1cc(OC)nc(SC(C)C(C)=O)n1
InChIInChI=1S/C10H14N2O3S/c1-6(13)7(2)16-10-11-8(14-3)5-9(12-10)15-4/h5,7H,1-4H3
InChIKeyZSSYOPKPXPHVNA-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.56
Rot. Bonds5

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

3-(4,6-dimethoxypyrimidin-2-yl)sulfanylbutan-2-one (PubChem CID 56980718) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is 3-(4,6-dimethoxypyrimidin-2-yl)sulfanylbutan-2-one.

Molecular Properties

Compound Name3-(4,6-dimethoxypyrimidin-2-yl)sulfanylbutan-2-one
PubChem CID56980718
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name3-(4,6-dimethoxypyrimidin-2-yl)sulfanylbutan-2-one
SMILESCOc1cc(OC)nc(SC(C)C(C)=O)n1
InChIInChI=1S/C10H14N2O3S/c1-6(13)7(2)16-10-11-8(14-3)5-9(12-10)15-4/h5,7H,1-4H3
InChIKeyZSSYOPKPXPHVNA-UHFFFAOYSA-N
XLogP1.56
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4,6-dimethoxypyrimidin-2-yl)sulfanylpentan-2-one
CID 18966272
(2R)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutanoic acid
CID 820742
3-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-1-imino-4-methylpentan-2-one
CID 57133759
2-(4-chloro-6-methoxypyrimidin-2-yl)sulfanylpropanal
CID 18966112
2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-ethylpentan-1-ol
CID 18966120
3-(4,6-dimethoxypyrimidin-2-yl)-2-methylpropanoic acid
CID 105483713
2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3,5,5-trimethylhexanal
CID 18966214
3-cyclopentyl-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbutanal
CID 18966213
2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-4,4,4-trifluorobutanal
CID 18966116
(4,6-dimethoxypyrimidin-2-yl) methyl carbonate
CID 67674533
2-bromo-5-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-6,6-dimethylhept-2-enoic acid
CID 154242025
2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-N-(propan-2-ylideneamino)acetamide
CID 3653479

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dimethoxypyrimidin-2-yl)sulfanylbutan-2-one?
The IUPAC name of 3-(4,6-dimethoxypyrimidin-2-yl)sulfanylbutan-2-one (CID 56980718) is 3-(4,6-dimethoxypyrimidin-2-yl)sulfanylbutan-2-one.
What is the SMILES notation for 3-(4,6-dimethoxypyrimidin-2-yl)sulfanylbutan-2-one?
The canonical SMILES for 3-(4,6-dimethoxypyrimidin-2-yl)sulfanylbutan-2-one is COc1cc(OC)nc(SC(C)C(C)=O)n1.
What is the InChIKey of 3-(4,6-dimethoxypyrimidin-2-yl)sulfanylbutan-2-one?
The InChIKey is ZSSYOPKPXPHVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-6(13)7(2)16-10-11-8(14-3)5-9(12-10)15-4/h5,7H,1-4H3.
What are the key properties of 3-(4,6-dimethoxypyrimidin-2-yl)sulfanylbutan-2-one?
3-(4,6-dimethoxypyrimidin-2-yl)sulfanylbutan-2-one has a molecular weight of 242.30 g/mol, XLogP of 1.56, 5 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)sulfanylbutan-2-one is sourced from PubChem (CID 56980718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).