(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol

C14H18F3N3O5 — CID 165180187

IUPAC(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
SMILESC=CCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1Nc1nccc(C(F)(F)F)n1
InChIInChI=1S/C14H18F3N3O5/c1-2-5-24-12-9(11(23)10(22)7(6-21)25-12)20-13-18-4-3-8(19-13)14(15,16)17/h2-4,7,9-12,21-23H,1,5-6H2,(H,18,19,20)/t7-,9-,10+,11-,12+/m1/s1
InChIKeyCADUXOACRVJRQU-URYVQPGZSA-N
MW365.31 g/mol
LogP-0.08
Rot. Bonds6

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

(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol (PubChem CID 165180187) has the molecular formula C14H18F3N3O5 and a molecular weight of 365.31 g/mol. Its IUPAC name is (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
PubChem CID165180187
Molecular FormulaC14H18F3N3O5
Molecular Weight365.31 g/mol
Exact Mass365.12
IUPAC Name(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
SMILESC=CCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1Nc1nccc(C(F)(F)F)n1
InChIInChI=1S/C14H18F3N3O5/c1-2-5-24-12-9(11(23)10(22)7(6-21)25-12)20-13-18-4-3-8(19-13)14(15,16)17/h2-4,7,9-12,21-23H,1,5-6H2,(H,18,19,20)/t7-,9-,10+,11-,12+/m1/s1
InChIKeyCADUXOACRVJRQU-URYVQPGZSA-N
XLogP-0.08
TPSA116.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.31
LogP ≤ 5-0.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol (CID 165180187) is (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol is C=CCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1Nc1nccc(C(F)(F)F)n1.
What is the InChIKey of (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The InChIKey is CADUXOACRVJRQU-URYVQPGZSA-N. The full InChI is InChI=1S/C14H18F3N3O5/c1-2-5-24-12-9(11(23)10(22)7(6-21)25-12)20-13-18-4-3-8(19-13)14(15,16)17/h2-4,7,9-12,21-23H,1,5-6H2,(H,18,19,20)/t7-,9-,10+,11-,12+/m1/s1.
What are the key properties of (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol has a molecular weight of 365.31 g/mol, XLogP of -0.08, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 165180187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).