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

C15H16F3N5O3 — CID 171556567

IUPAC(3S,4R,5R,6R)-6-(2-methylpyrimidin-5-yl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESCc1ncc([C@H]2OC[C@H](O)[C@H](O)[C@H]2Nc2cncc(C(F)(F)F)n2)cn1
InChIInChI=1S/C15H16F3N5O3/c1-7-20-2-8(3-21-7)14-12(13(25)9(24)6-26-14)23-11-5-19-4-10(22-11)15(16,17)18/h2-5,9,12-14,24-25H,6H2,1H3,(H,22,23)/t9-,12+,13-,14+/m0/s1
InChIKeyBSTFMCHCNLNMLY-GSVCSZOMSA-N
MW371.32 g/mol
LogP0.87
Rot. Bonds3

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

(3S,4R,5R,6R)-6-(2-methylpyrimidin-5-yl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (PubChem CID 171556567) has the molecular formula C15H16F3N5O3 and a molecular weight of 371.32 g/mol. Its IUPAC name is (3S,4R,5R,6R)-6-(2-methylpyrimidin-5-yl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(3S,4R,5R,6R)-6-(2-methylpyrimidin-5-yl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
PubChem CID171556567
Molecular FormulaC15H16F3N5O3
Molecular Weight371.32 g/mol
Exact Mass371.12
IUPAC Name(3S,4R,5R,6R)-6-(2-methylpyrimidin-5-yl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESCc1ncc([C@H]2OC[C@H](O)[C@H](O)[C@H]2Nc2cncc(C(F)(F)F)n2)cn1
InChIInChI=1S/C15H16F3N5O3/c1-7-20-2-8(3-21-7)14-12(13(25)9(24)6-26-14)23-11-5-19-4-10(22-11)15(16,17)18/h2-5,9,12-14,24-25H,6H2,1H3,(H,22,23)/t9-,12+,13-,14+/m0/s1
InChIKeyBSTFMCHCNLNMLY-GSVCSZOMSA-N
XLogP0.87
TPSA113.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

5-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]pyrimidine-2-carboxylic acid
CID 171556706
(2R,3R,4R,5S)-2-[[5-(hydroxymethyl)pyrimidin-2-yl]oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171556982
(3S,4R,5R,6S)-6-(5-propan-2-ylpyrimidin-2-yl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171558002
1-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]pyrazol-1-yl]-4-methylpentan-3-one
CID 171558067
3-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]pyrazol-1-yl]propanoic acid
CID 171558335
(3S,4R,5R,6S)-6-(5-methylpyrazin-2-yl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171558657
(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,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
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-5-(2-methylpropyl)pyrimidine-2-carboxamide
CID 177015495
(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
(3S,4R,5R,6S)-6-(5-methylpyrimidin-2-yl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 178007739

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R,6R)-6-(2-methylpyrimidin-5-yl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (3S,4R,5R,6R)-6-(2-methylpyrimidin-5-yl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (CID 171556567) is (3S,4R,5R,6R)-6-(2-methylpyrimidin-5-yl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (3S,4R,5R,6R)-6-(2-methylpyrimidin-5-yl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (3S,4R,5R,6R)-6-(2-methylpyrimidin-5-yl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is Cc1ncc([C@H]2OC[C@H](O)[C@H](O)[C@H]2Nc2cncc(C(F)(F)F)n2)cn1.
What is the InChIKey of (3S,4R,5R,6R)-6-(2-methylpyrimidin-5-yl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The InChIKey is BSTFMCHCNLNMLY-GSVCSZOMSA-N. The full InChI is InChI=1S/C15H16F3N5O3/c1-7-20-2-8(3-21-7)14-12(13(25)9(24)6-26-14)23-11-5-19-4-10(22-11)15(16,17)18/h2-5,9,12-14,24-25H,6H2,1H3,(H,22,23)/t9-,12+,13-,14+/m0/s1.
What are the key properties of (3S,4R,5R,6R)-6-(2-methylpyrimidin-5-yl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
(3S,4R,5R,6R)-6-(2-methylpyrimidin-5-yl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol has a molecular weight of 371.32 g/mol, XLogP of 0.87, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R,6R)-6-(2-methylpyrimidin-5-yl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 171556567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).