(2R,3R,4R,5S)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[(4-trimethylsilyltriazol-1-yl)methyl]oxane-3,4-diol

C16H23F3N6O3Si — CID 167491424

IUPAC(2R,3R,4R,5S)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[(4-trimethylsilyltriazol-1-yl)methyl]oxane-3,4-diol
SMILESC[Si](C)(C)c1cn(C[C@H]2OC[C@H](Nc3nccc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)nn1
InChIInChI=1S/C16H23F3N6O3Si/c1-29(2,3)12-7-25(24-23-12)6-10-14(27)13(26)9(8-28-10)21-15-20-5-4-11(22-15)16(17,18)19/h4-5,7,9-10,13-14,26-27H,6,8H2,1-3H3,(H,20,21,22)/t9-,10+,13+,14-/m0/s1
InChIKeyQHEMXQHXXUROOC-PJQZNRQZSA-N
MW432.48 g/mol
LogP0.23
Rot. Bonds5

About (2R,3R,4R,5S)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[(4-trimethylsilyltriazol-1-yl)methyl]oxane-3,4-diol

(2R,3R,4R,5S)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[(4-trimethylsilyltriazol-1-yl)methyl]oxane-3,4-diol (PubChem CID 167491424) has the molecular formula C16H23F3N6O3Si and a molecular weight of 432.48 g/mol. Its IUPAC name is (2R,3R,4R,5S)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[(4-trimethylsilyltriazol-1-yl)methyl]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[(4-trimethylsilyltriazol-1-yl)methyl]oxane-3,4-diol
PubChem CID167491424
Molecular FormulaC16H23F3N6O3Si
Molecular Weight432.48 g/mol
Exact Mass432.16
IUPAC Name(2R,3R,4R,5S)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[(4-trimethylsilyltriazol-1-yl)methyl]oxane-3,4-diol
SMILESC[Si](C)(C)c1cn(C[C@H]2OC[C@H](Nc3nccc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)nn1
InChIInChI=1S/C16H23F3N6O3Si/c1-29(2,3)12-7-25(24-23-12)6-10-14(27)13(26)9(8-28-10)21-15-20-5-4-11(22-15)16(17,18)19/h4-5,7,9-10,13-14,26-27H,6,8H2,1-3H3,(H,20,21,22)/t9-,10+,13+,14-/m0/s1
InChIKeyQHEMXQHXXUROOC-PJQZNRQZSA-N
XLogP0.23
TPSA118.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[(4-trimethylsilyltriazol-1-yl)methyl]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[(4-trimethylsilyltriazol-1-yl)methyl]oxane-3,4-diol (CID 167491424) is (2R,3R,4R,5S)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[(4-trimethylsilyltriazol-1-yl)methyl]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[(4-trimethylsilyltriazol-1-yl)methyl]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[(4-trimethylsilyltriazol-1-yl)methyl]oxane-3,4-diol is C[Si](C)(C)c1cn(C[C@H]2OC[C@H](Nc3nccc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)nn1.
What is the InChIKey of (2R,3R,4R,5S)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[(4-trimethylsilyltriazol-1-yl)methyl]oxane-3,4-diol?
The InChIKey is QHEMXQHXXUROOC-PJQZNRQZSA-N. The full InChI is InChI=1S/C16H23F3N6O3Si/c1-29(2,3)12-7-25(24-23-12)6-10-14(27)13(26)9(8-28-10)21-15-20-5-4-11(22-15)16(17,18)19/h4-5,7,9-10,13-14,26-27H,6,8H2,1-3H3,(H,20,21,22)/t9-,10+,13+,14-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[(4-trimethylsilyltriazol-1-yl)methyl]oxane-3,4-diol?
(2R,3R,4R,5S)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[(4-trimethylsilyltriazol-1-yl)methyl]oxane-3,4-diol has a molecular weight of 432.48 g/mol, XLogP of 0.23, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[(4-trimethylsilyltriazol-1-yl)methyl]oxane-3,4-diol is sourced from PubChem (CID 167491424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).