[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl] trifluoromethanesulfonate

C11H13F6N3O3S — CID 58845204

IUPAC[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl] trifluoromethanesulfonate
SMILESCCN(CC)c1ncc(CC(F)(F)F)c(OS(=O)(=O)C(F)(F)F)n1
InChIInChI=1S/C11H13F6N3O3S/c1-3-20(4-2)9-18-6-7(5-10(12,13)14)8(19-9)23-24(21,22)11(15,16)17/h6H,3-5H2,1-2H3
InChIKeyRGUSXPGUFIHCAB-UHFFFAOYSA-N
MW381.30 g/mol
LogP2.66
Rot. Bonds6

About [2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl] trifluoromethanesulfonate

[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl] trifluoromethanesulfonate (PubChem CID 58845204) has the molecular formula C11H13F6N3O3S and a molecular weight of 381.30 g/mol. Its IUPAC name is [2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl] trifluoromethanesulfonate
PubChem CID58845204
Molecular FormulaC11H13F6N3O3S
Molecular Weight381.30 g/mol
Exact Mass381.06
IUPAC Name[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl] trifluoromethanesulfonate
SMILESCCN(CC)c1ncc(CC(F)(F)F)c(OS(=O)(=O)C(F)(F)F)n1
InChIInChI=1S/C11H13F6N3O3S/c1-3-20(4-2)9-18-6-7(5-10(12,13)14)8(19-9)23-24(21,22)11(15,16)17/h6H,3-5H2,1-2H3
InChIKeyRGUSXPGUFIHCAB-UHFFFAOYSA-N
XLogP2.66
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.30
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl] trifluoromethanesulfonate?
The IUPAC name of [2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl] trifluoromethanesulfonate (CID 58845204) is [2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl] trifluoromethanesulfonate is CCN(CC)c1ncc(CC(F)(F)F)c(OS(=O)(=O)C(F)(F)F)n1.
What is the InChIKey of [2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl] trifluoromethanesulfonate?
The InChIKey is RGUSXPGUFIHCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F6N3O3S/c1-3-20(4-2)9-18-6-7(5-10(12,13)14)8(19-9)23-24(21,22)11(15,16)17/h6H,3-5H2,1-2H3.
What are the key properties of [2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl] trifluoromethanesulfonate?
[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl] trifluoromethanesulfonate has a molecular weight of 381.30 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 58845204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).