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

C15H20F3N3O4 — CID 167221613

IUPAC(2R,3R,4R,5R,6S)-2-ethyl-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
SMILESC=CCO[C@H]1O[C@H](CC)[C@H](O)[C@H](O)[C@H]1Nc1nccc(C(F)(F)F)n1
InChIInChI=1S/C15H20F3N3O4/c1-3-7-24-13-10(12(23)11(22)8(4-2)25-13)21-14-19-6-5-9(20-14)15(16,17)18/h3,5-6,8,10-13,22-23H,1,4,7H2,2H3,(H,19,20,21)/t8-,10-,11+,12-,13+/m1/s1
InChIKeyPAJZXDPONSWPGE-ZMHPAJMFSA-N
MW363.34 g/mol
LogP1.34
Rot. Bonds6

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

(2R,3R,4R,5R,6S)-2-ethyl-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol (PubChem CID 167221613) has the molecular formula C15H20F3N3O4 and a molecular weight of 363.34 g/mol. Its IUPAC name is (2R,3R,4R,5R,6S)-2-ethyl-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-ethyl-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
PubChem CID167221613
Molecular FormulaC15H20F3N3O4
Molecular Weight363.34 g/mol
Exact Mass363.14
IUPAC Name(2R,3R,4R,5R,6S)-2-ethyl-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
SMILESC=CCO[C@H]1O[C@H](CC)[C@H](O)[C@H](O)[C@H]1Nc1nccc(C(F)(F)F)n1
InChIInChI=1S/C15H20F3N3O4/c1-3-7-24-13-10(12(23)11(22)8(4-2)25-13)21-14-19-6-5-9(20-14)15(16,17)18/h3,5-6,8,10-13,22-23H,1,4,7H2,2H3,(H,19,20,21)/t8-,10-,11+,12-,13+/m1/s1
InChIKeyPAJZXDPONSWPGE-ZMHPAJMFSA-N
XLogP1.34
TPSA96.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-ethyl-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-ethyl-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol (CID 167221613) is (2R,3R,4R,5R,6S)-2-ethyl-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-ethyl-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-ethyl-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol is C=CCO[C@H]1O[C@H](CC)[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-ethyl-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The InChIKey is PAJZXDPONSWPGE-ZMHPAJMFSA-N. The full InChI is InChI=1S/C15H20F3N3O4/c1-3-7-24-13-10(12(23)11(22)8(4-2)25-13)21-14-19-6-5-9(20-14)15(16,17)18/h3,5-6,8,10-13,22-23H,1,4,7H2,2H3,(H,19,20,21)/t8-,10-,11+,12-,13+/m1/s1.
What are the key properties of (2R,3R,4R,5R,6S)-2-ethyl-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5R,6S)-2-ethyl-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol has a molecular weight of 363.34 g/mol, XLogP of 1.34, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6S)-2-ethyl-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 167221613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).