1-(4,6-dimethyl-2-methylsulfonylpyrimidin-5-yl)ethanone

C9H12N2O3S — CID 11096361

IUPAC1-(4,6-dimethyl-2-methylsulfonylpyrimidin-5-yl)ethanone
SMILESCC(=O)c1c(C)nc(S(C)(=O)=O)nc1C
InChIInChI=1S/C9H12N2O3S/c1-5-8(7(3)12)6(2)11-9(10-5)15(4,13)14/h1-4H3
InChIKeyQYXLZGHTIRSBSP-UHFFFAOYSA-N
MW228.27 g/mol
LogP0.70
Rot. Bonds2

About 1-(4,6-dimethyl-2-methylsulfonylpyrimidin-5-yl)ethanone

1-(4,6-dimethyl-2-methylsulfonylpyrimidin-5-yl)ethanone (PubChem CID 11096361) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is 1-(4,6-dimethyl-2-methylsulfonylpyrimidin-5-yl)ethanone.

Molecular Properties

Compound Name1-(4,6-dimethyl-2-methylsulfonylpyrimidin-5-yl)ethanone
PubChem CID11096361
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name1-(4,6-dimethyl-2-methylsulfonylpyrimidin-5-yl)ethanone
SMILESCC(=O)c1c(C)nc(S(C)(=O)=O)nc1C
InChIInChI=1S/C9H12N2O3S/c1-5-8(7(3)12)6(2)11-9(10-5)15(4,13)14/h1-4H3
InChIKeyQYXLZGHTIRSBSP-UHFFFAOYSA-N
XLogP0.70
TPSA76.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethyl-2-methylsulfonylpyrimidin-5-yl)ethanone?
The IUPAC name of 1-(4,6-dimethyl-2-methylsulfonylpyrimidin-5-yl)ethanone (CID 11096361) is 1-(4,6-dimethyl-2-methylsulfonylpyrimidin-5-yl)ethanone.
What is the SMILES notation for 1-(4,6-dimethyl-2-methylsulfonylpyrimidin-5-yl)ethanone?
The canonical SMILES for 1-(4,6-dimethyl-2-methylsulfonylpyrimidin-5-yl)ethanone is CC(=O)c1c(C)nc(S(C)(=O)=O)nc1C.
What is the InChIKey of 1-(4,6-dimethyl-2-methylsulfonylpyrimidin-5-yl)ethanone?
The InChIKey is QYXLZGHTIRSBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-5-8(7(3)12)6(2)11-9(10-5)15(4,13)14/h1-4H3.
What are the key properties of 1-(4,6-dimethyl-2-methylsulfonylpyrimidin-5-yl)ethanone?
1-(4,6-dimethyl-2-methylsulfonylpyrimidin-5-yl)ethanone has a molecular weight of 228.27 g/mol, XLogP of 0.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethyl-2-methylsulfonylpyrimidin-5-yl)ethanone is sourced from PubChem (CID 11096361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).