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

C13H19F3N4O4 — CID 171399919

IUPAC(2R,3R,4R,5S)-2-(2-aminoethoxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
SMILESNCCOC[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H19F3N4O4/c14-13(15,16)9-1-3-18-12(20-9)19-7-5-24-8(6-23-4-2-17)11(22)10(7)21/h1,3,7-8,10-11,21-22H,2,4-6,17H2,(H,18,19,20)/t7-,8+,10+,11-/m0/s1
InChIKeyVYKKJHYDIYLGJP-URPMGSGRSA-N
MW352.31 g/mol
LogP-0.63
Rot. Bonds6

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

(2R,3R,4R,5S)-2-(2-aminoethoxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol (PubChem CID 171399919) has the molecular formula C13H19F3N4O4 and a molecular weight of 352.31 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(2-aminoethoxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-(2-aminoethoxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
PubChem CID171399919
Molecular FormulaC13H19F3N4O4
Molecular Weight352.31 g/mol
Exact Mass352.14
IUPAC Name(2R,3R,4R,5S)-2-(2-aminoethoxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
SMILESNCCOC[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H19F3N4O4/c14-13(15,16)9-1-3-18-12(20-9)19-7-5-24-8(6-23-4-2-17)11(22)10(7)21/h1,3,7-8,10-11,21-22H,2,4-6,17H2,(H,18,19,20)/t7-,8+,10+,11-/m0/s1
InChIKeyVYKKJHYDIYLGJP-URPMGSGRSA-N
XLogP-0.63
TPSA122.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 5-0.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-(2-aminoethoxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-(2-aminoethoxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol (CID 171399919) is (2R,3R,4R,5S)-2-(2-aminoethoxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-(2-aminoethoxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-(2-aminoethoxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol is NCCOC[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-aminoethoxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The InChIKey is VYKKJHYDIYLGJP-URPMGSGRSA-N. The full InChI is InChI=1S/C13H19F3N4O4/c14-13(15,16)9-1-3-18-12(20-9)19-7-5-24-8(6-23-4-2-17)11(22)10(7)21/h1,3,7-8,10-11,21-22H,2,4-6,17H2,(H,18,19,20)/t7-,8+,10+,11-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-(2-aminoethoxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-(2-aminoethoxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol has a molecular weight of 352.31 g/mol, XLogP of -0.63, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-(2-aminoethoxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 171399919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).