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

C7H7F3N2O3S — CID 15658300

IUPAC(2,6-dimethylpyrimidin-4-yl) trifluoromethanesulfonate
SMILESCc1cc(OS(=O)(=O)C(F)(F)F)nc(C)n1
InChIInChI=1S/C7H7F3N2O3S/c1-4-3-6(12-5(2)11-4)15-16(13,14)7(8,9)10/h3H,1-2H3
InChIKeyFTNOTFGEYLXQBL-UHFFFAOYSA-N
MW256.20 g/mol
LogP1.32
Rot. Bonds2

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

(2,6-dimethylpyrimidin-4-yl) trifluoromethanesulfonate (PubChem CID 15658300) has the molecular formula C7H7F3N2O3S and a molecular weight of 256.20 g/mol. Its IUPAC name is (2,6-dimethylpyrimidin-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2,6-dimethylpyrimidin-4-yl) trifluoromethanesulfonate
PubChem CID15658300
Molecular FormulaC7H7F3N2O3S
Molecular Weight256.20 g/mol
Exact Mass256.01
IUPAC Name(2,6-dimethylpyrimidin-4-yl) trifluoromethanesulfonate
SMILESCc1cc(OS(=O)(=O)C(F)(F)F)nc(C)n1
InChIInChI=1S/C7H7F3N2O3S/c1-4-3-6(12-5(2)11-4)15-16(13,14)7(8,9)10/h3H,1-2H3
InChIKeyFTNOTFGEYLXQBL-UHFFFAOYSA-N
XLogP1.32
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.20
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

O-(2-(Fluoromethyl)-6-methyl-4-pyrimidinyl) O,O-dimethyl phosphorothioate
CID 120437
1,1,1-Trifluoromethanesulfonic acid 6-methyl-2-methylsulfanyl-pyrimidin-4-yl ester
CID 10880718
4-Methoxy-2-methylsulfonyl-6-trifluoromethylpyrimidine
CID 14280157
Sodium 2-chloro-6-methylpyrimidin-4-olate
CID 132371412
[6-Methyl-2-(trifluoromethylsulfonyloxy)pyrimidin-4-yl] trifluoromethanesulfonate
CID 10916132
Diethoxy-[2-propan-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]oxy-sulfanylidene-lambda5-phosphane
CID 14735410
2-Methylsulfonyl-4-difluoromethoxy-6-methylpyrimidine
CID 13491821
Diethoxy-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]oxy-sulfanylidene-lambda5-phosphane
CID 13607033
Dimethoxy-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]oxy-sulfanylidene-lambda5-phosphane
CID 13607034
Diethyl [6-methyl-2-(trifluoromethyl)pyrimidin-4-yl] phosphate
CID 13607038
4-(Difluoromethoxy)-2,6-dimethylpyrimidine
CID 20652992
4-Methoxy-2-methyl-6-(trifluoromethyl)pyrimidine
CID 20652994

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylpyrimidin-4-yl) trifluoromethanesulfonate?
The IUPAC name of (2,6-dimethylpyrimidin-4-yl) trifluoromethanesulfonate (CID 15658300) is (2,6-dimethylpyrimidin-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2,6-dimethylpyrimidin-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (2,6-dimethylpyrimidin-4-yl) trifluoromethanesulfonate is Cc1cc(OS(=O)(=O)C(F)(F)F)nc(C)n1.
What is the InChIKey of (2,6-dimethylpyrimidin-4-yl) trifluoromethanesulfonate?
The InChIKey is FTNOTFGEYLXQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O3S/c1-4-3-6(12-5(2)11-4)15-16(13,14)7(8,9)10/h3H,1-2H3.
What are the key properties of (2,6-dimethylpyrimidin-4-yl) trifluoromethanesulfonate?
(2,6-dimethylpyrimidin-4-yl) trifluoromethanesulfonate has a molecular weight of 256.20 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylpyrimidin-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 15658300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).