[2-(diethylamino)-5-ethylpyrimidin-4-yl] trifluoromethanesulfonate

C11H16F3N3O3S — CID 58091005

IUPAC[2-(diethylamino)-5-ethylpyrimidin-4-yl] trifluoromethanesulfonate
SMILESCCc1cnc(N(CC)CC)nc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H16F3N3O3S/c1-4-8-7-15-10(17(5-2)6-3)16-9(8)20-21(18,19)11(12,13)14/h7H,4-6H2,1-3H3
InChIKeyBOXYZFALDUQUFL-UHFFFAOYSA-N
MW327.33 g/mol
LogP2.11
Rot. Bonds6

About [2-(diethylamino)-5-ethylpyrimidin-4-yl] trifluoromethanesulfonate

[2-(diethylamino)-5-ethylpyrimidin-4-yl] trifluoromethanesulfonate (PubChem CID 58091005) has the molecular formula C11H16F3N3O3S and a molecular weight of 327.33 g/mol. Its IUPAC name is [2-(diethylamino)-5-ethylpyrimidin-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(diethylamino)-5-ethylpyrimidin-4-yl] trifluoromethanesulfonate
PubChem CID58091005
Molecular FormulaC11H16F3N3O3S
Molecular Weight327.33 g/mol
Exact Mass327.09
IUPAC Name[2-(diethylamino)-5-ethylpyrimidin-4-yl] trifluoromethanesulfonate
SMILESCCc1cnc(N(CC)CC)nc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H16F3N3O3S/c1-4-8-7-15-10(17(5-2)6-3)16-9(8)20-21(18,19)11(12,13)14/h7H,4-6H2,1-3H3
InChIKeyBOXYZFALDUQUFL-UHFFFAOYSA-N
XLogP2.11
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 52.11
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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Related Compounds

(5-Ethyl-2-trimethylsilyloxypyrimidin-4-yl)oxy-trimethylsilane
CID 622911
[2-(Diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl] trifluoromethanesulfonate
CID 58845204
(5-Propan-2-ylpyrimidin-2-yl) trifluoromethanesulfonate
CID 117849038
(2,2,2-Trifluoro-1-pyrimidin-5-ylethyl) methanesulfonate
CID 147797075
5-Methyl-4-pyrimidinyl 1,1,1-trifluoromethanesulfonate
CID 155128428
(5-Ethylpyrimidin-4-yl) trifluoromethanesulfonate
CID 166004416
1-[2-(Trifluoromethyl)pyrimidin-5-yl]ethyl methanesulfonate
CID 168209289
[5-Methyl-2-(trifluoromethylsulfonyloxy)pyrimidin-4-yl] trifluoromethanesulfonate
CID 119093610

Frequently Asked Questions

What is the IUPAC name of [2-(diethylamino)-5-ethylpyrimidin-4-yl] trifluoromethanesulfonate?
The IUPAC name of [2-(diethylamino)-5-ethylpyrimidin-4-yl] trifluoromethanesulfonate (CID 58091005) is [2-(diethylamino)-5-ethylpyrimidin-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-(diethylamino)-5-ethylpyrimidin-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-(diethylamino)-5-ethylpyrimidin-4-yl] trifluoromethanesulfonate is CCc1cnc(N(CC)CC)nc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-(diethylamino)-5-ethylpyrimidin-4-yl] trifluoromethanesulfonate?
The InChIKey is BOXYZFALDUQUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O3S/c1-4-8-7-15-10(17(5-2)6-3)16-9(8)20-21(18,19)11(12,13)14/h7H,4-6H2,1-3H3.
What are the key properties of [2-(diethylamino)-5-ethylpyrimidin-4-yl] trifluoromethanesulfonate?
[2-(diethylamino)-5-ethylpyrimidin-4-yl] trifluoromethanesulfonate has a molecular weight of 327.33 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(diethylamino)-5-ethylpyrimidin-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 58091005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).