(2R,3R,4S,5S)-2-[[5-(2-methylpropyl)pyrimidin-2-yl]oxymethyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol

C19H23F3N4O5 — CID 178007633

IUPAC(2R,3R,4S,5S)-2-[[5-(2-methylpropyl)pyrimidin-2-yl]oxymethyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
SMILESCC(C)Cc1cnc(OC[C@H]2OC[C@H](Oc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)nc1
InChIInChI=1S/C19H23F3N4O5/c1-10(2)3-11-4-24-18(25-5-11)30-8-12-16(27)17(28)13(9-29-12)31-15-7-23-6-14(26-15)19(20,21)22/h4-7,10,12-13,16-17,27-28H,3,8-9H2,1-2H3/t12-,13+,16+,17-/m1/s1
InChIKeyXCGXHJQGWZFFOL-OSRSDYAFSA-N
MW444.41 g/mol
LogP1.43
Rot. Bonds7

About (2R,3R,4S,5S)-2-[[5-(2-methylpropyl)pyrimidin-2-yl]oxymethyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol

(2R,3R,4S,5S)-2-[[5-(2-methylpropyl)pyrimidin-2-yl]oxymethyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol (PubChem CID 178007633) has the molecular formula C19H23F3N4O5 and a molecular weight of 444.41 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-[[5-(2-methylpropyl)pyrimidin-2-yl]oxymethyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-[[5-(2-methylpropyl)pyrimidin-2-yl]oxymethyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
PubChem CID178007633
Molecular FormulaC19H23F3N4O5
Molecular Weight444.41 g/mol
Exact Mass444.16
IUPAC Name(2R,3R,4S,5S)-2-[[5-(2-methylpropyl)pyrimidin-2-yl]oxymethyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
SMILESCC(C)Cc1cnc(OC[C@H]2OC[C@H](Oc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)nc1
InChIInChI=1S/C19H23F3N4O5/c1-10(2)3-11-4-24-18(25-5-11)30-8-12-16(27)17(28)13(9-29-12)31-15-7-23-6-14(26-15)19(20,21)22/h4-7,10,12-13,16-17,27-28H,3,8-9H2,1-2H3/t12-,13+,16+,17-/m1/s1
InChIKeyXCGXHJQGWZFFOL-OSRSDYAFSA-N
XLogP1.43
TPSA119.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4S,5S)-2-[[5-(2-methylpropyl)pyrimidin-2-yl]oxymethyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol with MolForge

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Related Compounds

(2R,3R,4S,5S)-2-(pyrimidin-2-yloxymethyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
CID 171557969
2-(1,1-Difluoroethyl)-6-methoxypyrazine;2-(pyrimidin-2-yloxymethyl)oxane-3,4-diol
CID 171557977
(2R,3R,4R,5S)-2-[[[(1R)-1-[5-(2-methylpropyl)pyrimidin-2-yl]ethyl]amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 176953510
(2R,3R,4R)-2-[[6-(2-methylpropyl)pyrazin-2-yl]oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol
CID 176953569
(2R,3R,4R,5S)-2-[[[(1S)-1-[5-(2-methylpropyl)pyrimidin-2-yl]ethyl]amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 176953580
(2R,3R,4R)-2-[[[(1S)-1-[5-(2-methylpropyl)pyrimidin-2-yl]ethyl]amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol
CID 177015847
(2R,3R,4R,5S)-2-[[5-(2-methylpropyl)pyrimidin-2-yl]oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 178007521
(2R,3R,4S)-2-[[5-(2-methylpropyl)pyrimidin-2-yl]oxymethyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
CID 178008114

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-[[5-(2-methylpropyl)pyrimidin-2-yl]oxymethyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol?
The IUPAC name of (2R,3R,4S,5S)-2-[[5-(2-methylpropyl)pyrimidin-2-yl]oxymethyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol (CID 178007633) is (2R,3R,4S,5S)-2-[[5-(2-methylpropyl)pyrimidin-2-yl]oxymethyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5S)-2-[[5-(2-methylpropyl)pyrimidin-2-yl]oxymethyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-2-[[5-(2-methylpropyl)pyrimidin-2-yl]oxymethyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol is CC(C)Cc1cnc(OC[C@H]2OC[C@H](Oc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)nc1.
What is the InChIKey of (2R,3R,4S,5S)-2-[[5-(2-methylpropyl)pyrimidin-2-yl]oxymethyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol?
The InChIKey is XCGXHJQGWZFFOL-OSRSDYAFSA-N. The full InChI is InChI=1S/C19H23F3N4O5/c1-10(2)3-11-4-24-18(25-5-11)30-8-12-16(27)17(28)13(9-29-12)31-15-7-23-6-14(26-15)19(20,21)22/h4-7,10,12-13,16-17,27-28H,3,8-9H2,1-2H3/t12-,13+,16+,17-/m1/s1.
What are the key properties of (2R,3R,4S,5S)-2-[[5-(2-methylpropyl)pyrimidin-2-yl]oxymethyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol?
(2R,3R,4S,5S)-2-[[5-(2-methylpropyl)pyrimidin-2-yl]oxymethyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol has a molecular weight of 444.41 g/mol, XLogP of 1.43, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-[[5-(2-methylpropyl)pyrimidin-2-yl]oxymethyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol is sourced from PubChem (CID 178007633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).