ethyl 2-methyl-4-(trifluoromethylsulfonyloxy)pyrimidine-5-carboxylate

C9H9F3N2O5S — CID 86593449

IUPACethyl 2-methyl-4-(trifluoromethylsulfonyloxy)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C)nc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H9F3N2O5S/c1-3-18-8(15)6-4-13-5(2)14-7(6)19-20(16,17)9(10,11)12/h4H,3H2,1-2H3
InChIKeyZDBAALJCOMTGOV-UHFFFAOYSA-N
MW314.24 g/mol
LogP1.19
Rot. Bonds4

About ethyl 2-methyl-4-(trifluoromethylsulfonyloxy)pyrimidine-5-carboxylate

ethyl 2-methyl-4-(trifluoromethylsulfonyloxy)pyrimidine-5-carboxylate (PubChem CID 86593449) has the molecular formula C9H9F3N2O5S and a molecular weight of 314.24 g/mol. Its IUPAC name is ethyl 2-methyl-4-(trifluoromethylsulfonyloxy)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-4-(trifluoromethylsulfonyloxy)pyrimidine-5-carboxylate
PubChem CID86593449
Molecular FormulaC9H9F3N2O5S
Molecular Weight314.24 g/mol
Exact Mass314.02
IUPAC Nameethyl 2-methyl-4-(trifluoromethylsulfonyloxy)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C)nc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H9F3N2O5S/c1-3-18-8(15)6-4-13-5(2)14-7(6)19-20(16,17)9(10,11)12/h4H,3H2,1-2H3
InChIKeyZDBAALJCOMTGOV-UHFFFAOYSA-N
XLogP1.19
TPSA95.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.24
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-(trifluoromethylsulfonyloxy)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-methyl-4-(trifluoromethylsulfonyloxy)pyrimidine-5-carboxylate (CID 86593449) is ethyl 2-methyl-4-(trifluoromethylsulfonyloxy)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-methyl-4-(trifluoromethylsulfonyloxy)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-methyl-4-(trifluoromethylsulfonyloxy)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(C)nc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl 2-methyl-4-(trifluoromethylsulfonyloxy)pyrimidine-5-carboxylate?
The InChIKey is ZDBAALJCOMTGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O5S/c1-3-18-8(15)6-4-13-5(2)14-7(6)19-20(16,17)9(10,11)12/h4H,3H2,1-2H3.
What are the key properties of ethyl 2-methyl-4-(trifluoromethylsulfonyloxy)pyrimidine-5-carboxylate?
ethyl 2-methyl-4-(trifluoromethylsulfonyloxy)pyrimidine-5-carboxylate has a molecular weight of 314.24 g/mol, XLogP of 1.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4-(trifluoromethylsulfonyloxy)pyrimidine-5-carboxylate is sourced from PubChem (CID 86593449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).