(2R,3R,4R)-2-[(dimethylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol

C14H19F3N4O3 — CID 167222182

IUPAC(2R,3R,4R)-2-[(dimethylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol
SMILESCN(C)C[C@H]1OCC(/C=N/c2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H19F3N4O3/c1-21(2)6-9-13(23)12(22)8(7-24-9)3-19-11-5-18-4-10(20-11)14(15,16)17/h3-5,8-9,12-13,22-23H,6-7H2,1-2H3/b19-3+/t8?,9-,12-,13+/m1/s1
InChIKeyLEMHZMNUAGOYFO-AGEYFUNQSA-N
MW348.33 g/mol
LogP0.50
Rot. Bonds4

About (2R,3R,4R)-2-[(dimethylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol

(2R,3R,4R)-2-[(dimethylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol (PubChem CID 167222182) has the molecular formula C14H19F3N4O3 and a molecular weight of 348.33 g/mol. Its IUPAC name is (2R,3R,4R)-2-[(dimethylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R)-2-[(dimethylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol
PubChem CID167222182
Molecular FormulaC14H19F3N4O3
Molecular Weight348.33 g/mol
Exact Mass348.14
IUPAC Name(2R,3R,4R)-2-[(dimethylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol
SMILESCN(C)C[C@H]1OCC(/C=N/c2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H19F3N4O3/c1-21(2)6-9-13(23)12(22)8(7-24-9)3-19-11-5-18-4-10(20-11)14(15,16)17/h3-5,8-9,12-13,22-23H,6-7H2,1-2H3/b19-3+/t8?,9-,12-,13+/m1/s1
InChIKeyLEMHZMNUAGOYFO-AGEYFUNQSA-N
XLogP0.50
TPSA91.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-2-[(dimethylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R)-2-[(dimethylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol (CID 167222182) is (2R,3R,4R)-2-[(dimethylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R)-2-[(dimethylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R)-2-[(dimethylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol is CN(C)C[C@H]1OCC(/C=N/c2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4R)-2-[(dimethylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol?
The InChIKey is LEMHZMNUAGOYFO-AGEYFUNQSA-N. The full InChI is InChI=1S/C14H19F3N4O3/c1-21(2)6-9-13(23)12(22)8(7-24-9)3-19-11-5-18-4-10(20-11)14(15,16)17/h3-5,8-9,12-13,22-23H,6-7H2,1-2H3/b19-3+/t8?,9-,12-,13+/m1/s1.
What are the key properties of (2R,3R,4R)-2-[(dimethylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol?
(2R,3R,4R)-2-[(dimethylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol has a molecular weight of 348.33 g/mol, XLogP of 0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-2-[(dimethylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol is sourced from PubChem (CID 167222182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).