(4,6-dimethylpyrimidin-2-yl) fluoromethanesulfonate

C7H9FN2O3S — CID 139944853

IUPAC(4,6-dimethylpyrimidin-2-yl) fluoromethanesulfonate
SMILESCc1cc(C)nc(OS(=O)(=O)CF)n1
InChIInChI=1S/C7H9FN2O3S/c1-5-3-6(2)10-7(9-5)13-14(11,12)4-8/h3H,4H2,1-2H3
InChIKeyGKJOPJSEEMFYSW-UHFFFAOYSA-N
MW220.22 g/mol
LogP0.73
Rot. Bonds3

About (4,6-dimethylpyrimidin-2-yl) fluoromethanesulfonate

(4,6-dimethylpyrimidin-2-yl) fluoromethanesulfonate (PubChem CID 139944853) has the molecular formula C7H9FN2O3S and a molecular weight of 220.22 g/mol. Its IUPAC name is (4,6-dimethylpyrimidin-2-yl) fluoromethanesulfonate.

Molecular Properties

Compound Name(4,6-dimethylpyrimidin-2-yl) fluoromethanesulfonate
PubChem CID139944853
Molecular FormulaC7H9FN2O3S
Molecular Weight220.22 g/mol
Exact Mass220.03
IUPAC Name(4,6-dimethylpyrimidin-2-yl) fluoromethanesulfonate
SMILESCc1cc(C)nc(OS(=O)(=O)CF)n1
InChIInChI=1S/C7H9FN2O3S/c1-5-3-6(2)10-7(9-5)13-14(11,12)4-8/h3H,4H2,1-2H3
InChIKeyGKJOPJSEEMFYSW-UHFFFAOYSA-N
XLogP0.73
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-Amino-4,6-dimethyl pyrimidine
CID 13021
2-Chloro-4,6-dimethylpyrimidine
CID 20550
4-Methyl-6-(trifluoromethyl)-2-pyrimidinamine
CID 600769
4,6-Dimethyl-2-(methylsulfanyl)pyrimidine
CID 12343174
2-Fluoro-4,6-dimethylpyrimidine
CID 15738775
4,6-Dimethylpyrimidine-2-sulfonamide
CID 22244676
2-(2-Ethanesulfonyl-ethylsulfanyl)-4,6-dimethyl-pyrimidine
CID 656348
Butan-2-one O-(4,6-dimethyl-pyrimidin-2-yl)-oxime
CID 5421395
4-Methyl-2-(methylthio)-6-(trifluoromethyl)pyrimidine
CID 10375758
4,6-Dimethyl-2-methylsulfonylpyrimidine
CID 2772382
2-Iodo-4,6-dimethylpyrimidine
CID 11436236
4,6-Dimethylpyrimidine-2-sulfonyl fluoride
CID 14404718

Frequently Asked Questions

What is the IUPAC name of (4,6-dimethylpyrimidin-2-yl) fluoromethanesulfonate?
The IUPAC name of (4,6-dimethylpyrimidin-2-yl) fluoromethanesulfonate (CID 139944853) is (4,6-dimethylpyrimidin-2-yl) fluoromethanesulfonate.
What is the SMILES notation for (4,6-dimethylpyrimidin-2-yl) fluoromethanesulfonate?
The canonical SMILES for (4,6-dimethylpyrimidin-2-yl) fluoromethanesulfonate is Cc1cc(C)nc(OS(=O)(=O)CF)n1.
What is the InChIKey of (4,6-dimethylpyrimidin-2-yl) fluoromethanesulfonate?
The InChIKey is GKJOPJSEEMFYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9FN2O3S/c1-5-3-6(2)10-7(9-5)13-14(11,12)4-8/h3H,4H2,1-2H3.
What are the key properties of (4,6-dimethylpyrimidin-2-yl) fluoromethanesulfonate?
(4,6-dimethylpyrimidin-2-yl) fluoromethanesulfonate has a molecular weight of 220.22 g/mol, XLogP of 0.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dimethylpyrimidin-2-yl) fluoromethanesulfonate is sourced from PubChem (CID 139944853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).