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

C13H18F3N3O3 — CID 167221610

IUPAC(2R,3R,4R,5S)-2-propyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
SMILESCCC[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H18F3N3O3/c1-2-3-8-11(21)10(20)7(6-22-8)18-12-17-5-4-9(19-12)13(14,15)16/h4-5,7-8,10-11,20-21H,2-3,6H2,1H3,(H,17,18,19)/t7-,8+,10+,11-/m0/s1
InChIKeyKBROTFXULSRJCR-URPMGSGRSA-N
MW321.30 g/mol
LogP1.20
Rot. Bonds4

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

(2R,3R,4R,5S)-2-propyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol (PubChem CID 167221610) has the molecular formula C13H18F3N3O3 and a molecular weight of 321.30 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-propyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-propyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
PubChem CID167221610
Molecular FormulaC13H18F3N3O3
Molecular Weight321.30 g/mol
Exact Mass321.13
IUPAC Name(2R,3R,4R,5S)-2-propyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
SMILESCCC[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H18F3N3O3/c1-2-3-8-11(21)10(20)7(6-22-8)18-12-17-5-4-9(19-12)13(14,15)16/h4-5,7-8,10-11,20-21H,2-3,6H2,1H3,(H,17,18,19)/t7-,8+,10+,11-/m0/s1
InChIKeyKBROTFXULSRJCR-URPMGSGRSA-N
XLogP1.20
TPSA87.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-propyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-propyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol (CID 167221610) is (2R,3R,4R,5S)-2-propyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-propyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-propyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol is CCC[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-propyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The InChIKey is KBROTFXULSRJCR-URPMGSGRSA-N. The full InChI is InChI=1S/C13H18F3N3O3/c1-2-3-8-11(21)10(20)7(6-22-8)18-12-17-5-4-9(19-12)13(14,15)16/h4-5,7-8,10-11,20-21H,2-3,6H2,1H3,(H,17,18,19)/t7-,8+,10+,11-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-propyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-propyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol has a molecular weight of 321.30 g/mol, XLogP of 1.20, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-propyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 167221610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).