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

C15H16F3N5O4 — CID 171557466

IUPAC(2R,3R,4R,5S)-2-(pyrimidin-2-yloxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](Nc2cncc(C(F)(F)F)n2)CO[C@@H]1COc1ncccn1
InChIInChI=1S/C15H16F3N5O4/c16-15(17,18)10-4-19-5-11(23-10)22-8-6-26-9(13(25)12(8)24)7-27-14-20-2-1-3-21-14/h1-5,8-9,12-13,24-25H,6-7H2,(H,22,23)/t8-,9+,12+,13-/m0/s1
InChIKeyREOOMSUBTQKKFI-ZFWZSOMGSA-N
MW387.32 g/mol
LogP0.27
Rot. Bonds5

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

(2R,3R,4R,5S)-2-(pyrimidin-2-yloxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (PubChem CID 171557466) has the molecular formula C15H16F3N5O4 and a molecular weight of 387.32 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(pyrimidin-2-yloxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-(pyrimidin-2-yloxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
PubChem CID171557466
Molecular FormulaC15H16F3N5O4
Molecular Weight387.32 g/mol
Exact Mass387.12
IUPAC Name(2R,3R,4R,5S)-2-(pyrimidin-2-yloxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](Nc2cncc(C(F)(F)F)n2)CO[C@@H]1COc1ncccn1
InChIInChI=1S/C15H16F3N5O4/c16-15(17,18)10-4-19-5-11(23-10)22-8-6-26-9(13(25)12(8)24)7-27-14-20-2-1-3-21-14/h1-5,8-9,12-13,24-25H,6-7H2,(H,22,23)/t8-,9+,12+,13-/m0/s1
InChIKeyREOOMSUBTQKKFI-ZFWZSOMGSA-N
XLogP0.27
TPSA122.51 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.32
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol
CID 167408642
(2R,3R,4R,5S)-2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 165180198
(2R,3R,4R,5S)-2-[(pyrazin-2-ylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167222181
(2R,3R,4R,5S)-2-[2-(2-aminoethoxy)ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 167408629
(2R,3R,4R,5S)-2-(2-aminoethoxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 171399919
(2R,3R,4R,5S)-2-(methoxymethyl)-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol
CID 171399942
Ethane;2-[(1-pyrimidin-2-ylethylamino)methyl]oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine
CID 171556759
(2R,3R,4R,5S)-2-[(pyrimidin-2-ylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171556834
(2R,3R,4R,5S)-2-[[[(1R)-1-pyrimidin-2-ylethyl]amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171556842
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]pyrimidine-5-carboxamide
CID 171556865
N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-[(1-pyrimidin-2-ylethylamino)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 171556948
(2R,3R,4R,5S)-2-[(1-pyrimidin-2-ylethylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171556973

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-(pyrimidin-2-yloxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-(pyrimidin-2-yloxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (CID 171557466) is (2R,3R,4R,5S)-2-(pyrimidin-2-yloxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-(pyrimidin-2-yloxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-(pyrimidin-2-yloxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is O[C@@H]1[C@H](O)[C@@H](Nc2cncc(C(F)(F)F)n2)CO[C@@H]1COc1ncccn1.
What is the InChIKey of (2R,3R,4R,5S)-2-(pyrimidin-2-yloxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The InChIKey is REOOMSUBTQKKFI-ZFWZSOMGSA-N. The full InChI is InChI=1S/C15H16F3N5O4/c16-15(17,18)10-4-19-5-11(23-10)22-8-6-26-9(13(25)12(8)24)7-27-14-20-2-1-3-21-14/h1-5,8-9,12-13,24-25H,6-7H2,(H,22,23)/t8-,9+,12+,13-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-(pyrimidin-2-yloxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-(pyrimidin-2-yloxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol has a molecular weight of 387.32 g/mol, XLogP of 0.27, 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)-2-(pyrimidin-2-yloxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 171557466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).