(2R,3R,4R,5S)-2-[[(4-methylpyrimidin-2-yl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

C16H19F3N6O3 — CID 175626534

IUPAC(2R,3R,4R,5S)-2-[[(4-methylpyrimidin-2-yl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESCc1ccnc(NC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C16H19F3N6O3/c1-8-2-3-21-15(23-8)22-4-10-14(27)13(26)9(7-28-10)24-12-6-20-5-11(25-12)16(17,18)19/h2-3,5-6,9-10,13-14,26-27H,4,7H2,1H3,(H,24,25)(H,21,22,23)/t9-,10+,13+,14-/m0/s1
InChIKeyHBNVTIZFXJYTTF-PJQZNRQZSA-N
MW400.36 g/mol
LogP0.61
Rot. Bonds5

About (2R,3R,4R,5S)-2-[[(4-methylpyrimidin-2-yl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

(2R,3R,4R,5S)-2-[[(4-methylpyrimidin-2-yl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (PubChem CID 175626534) has the molecular formula C16H19F3N6O3 and a molecular weight of 400.36 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-[[(4-methylpyrimidin-2-yl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-[[(4-methylpyrimidin-2-yl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
PubChem CID175626534
Molecular FormulaC16H19F3N6O3
Molecular Weight400.36 g/mol
Exact Mass400.15
IUPAC Name(2R,3R,4R,5S)-2-[[(4-methylpyrimidin-2-yl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESCc1ccnc(NC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C16H19F3N6O3/c1-8-2-3-21-15(23-8)22-4-10-14(27)13(26)9(7-28-10)24-12-6-20-5-11(25-12)16(17,18)19/h2-3,5-6,9-10,13-14,26-27H,4,7H2,1H3,(H,24,25)(H,21,22,23)/t9-,10+,13+,14-/m0/s1
InChIKeyHBNVTIZFXJYTTF-PJQZNRQZSA-N
XLogP0.61
TPSA125.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4R,5S)-2-[[(4-methylpyrimidin-2-yl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-[[(4-methylpyrimidin-2-yl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-[[(4-methylpyrimidin-2-yl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (CID 175626534) is (2R,3R,4R,5S)-2-[[(4-methylpyrimidin-2-yl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-[[(4-methylpyrimidin-2-yl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-[[(4-methylpyrimidin-2-yl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is Cc1ccnc(NC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)n1.
What is the InChIKey of (2R,3R,4R,5S)-2-[[(4-methylpyrimidin-2-yl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The InChIKey is HBNVTIZFXJYTTF-PJQZNRQZSA-N. The full InChI is InChI=1S/C16H19F3N6O3/c1-8-2-3-21-15(23-8)22-4-10-14(27)13(26)9(7-28-10)24-12-6-20-5-11(25-12)16(17,18)19/h2-3,5-6,9-10,13-14,26-27H,4,7H2,1H3,(H,24,25)(H,21,22,23)/t9-,10+,13+,14-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-[[(4-methylpyrimidin-2-yl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-[[(4-methylpyrimidin-2-yl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol has a molecular weight of 400.36 g/mol, XLogP of 0.61, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-[[(4-methylpyrimidin-2-yl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 175626534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).