(2R,3R,4R,5S)-2-[2-(2-aminoethoxy)ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol

C15H23F3N4O5 — CID 167408629

IUPAC(2R,3R,4R,5S)-2-[2-(2-aminoethoxy)ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
SMILESNCCOCCOC[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H23F3N4O5/c16-15(17,18)11-1-3-20-14(22-11)21-9-7-27-10(13(24)12(9)23)8-26-6-5-25-4-2-19/h1,3,9-10,12-13,23-24H,2,4-8,19H2,(H,20,21,22)/t9-,10+,12+,13-/m0/s1
InChIKeyBNIQCOTYNOUWDI-YGNMPJRFSA-N
MW396.37 g/mol
LogP-0.61
Rot. Bonds9

About (2R,3R,4R,5S)-2-[2-(2-aminoethoxy)ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol

(2R,3R,4R,5S)-2-[2-(2-aminoethoxy)ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol (PubChem CID 167408629) has the molecular formula C15H23F3N4O5 and a molecular weight of 396.37 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-[2-(2-aminoethoxy)ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-[2-(2-aminoethoxy)ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
PubChem CID167408629
Molecular FormulaC15H23F3N4O5
Molecular Weight396.37 g/mol
Exact Mass396.16
IUPAC Name(2R,3R,4R,5S)-2-[2-(2-aminoethoxy)ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
SMILESNCCOCCOC[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H23F3N4O5/c16-15(17,18)11-1-3-20-14(22-11)21-9-7-27-10(13(24)12(9)23)8-26-6-5-25-4-2-19/h1,3,9-10,12-13,23-24H,2,4-8,19H2,(H,20,21,22)/t9-,10+,12+,13-/m0/s1
InChIKeyBNIQCOTYNOUWDI-YGNMPJRFSA-N
XLogP-0.61
TPSA131.98 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 5-0.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 165180153
(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 165180187
(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 165180234
(2R,3R,4R,5S)-5-[[5-chloro-4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 167408434
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol
CID 167408442
(1S,2R,3R,4R,5S)-1-(hydroxymethyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 167408480
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 167408535
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol
CID 167408642
(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 167408654
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 168087354
(2R,3R,4R,5S)-5-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 168087400
(2R,3R,4R,5S)-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 168087405

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-[2-(2-aminoethoxy)ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-[2-(2-aminoethoxy)ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol (CID 167408629) is (2R,3R,4R,5S)-2-[2-(2-aminoethoxy)ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-[2-(2-aminoethoxy)ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-[2-(2-aminoethoxy)ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol is NCCOCCOC[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4R,5S)-2-[2-(2-aminoethoxy)ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The InChIKey is BNIQCOTYNOUWDI-YGNMPJRFSA-N. The full InChI is InChI=1S/C15H23F3N4O5/c16-15(17,18)11-1-3-20-14(22-11)21-9-7-27-10(13(24)12(9)23)8-26-6-5-25-4-2-19/h1,3,9-10,12-13,23-24H,2,4-8,19H2,(H,20,21,22)/t9-,10+,12+,13-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-[2-(2-aminoethoxy)ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-[2-(2-aminoethoxy)ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol has a molecular weight of 396.37 g/mol, XLogP of -0.61, 9 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-[2-(2-aminoethoxy)ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 167408629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).