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

C10H12F3N3O2S — CID 171557046

IUPAC(3R,4R,5R)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]thiane-3,4-diol
SMILESO[C@@H]1[C@@H](Nc2nccc(C(F)(F)F)n2)CSC[C@@H]1O
InChIInChI=1S/C10H12F3N3O2S/c11-10(12,13)7-1-2-14-9(16-7)15-5-3-19-4-6(17)8(5)18/h1-2,5-6,8,17-18H,3-4H2,(H,14,15,16)/t5-,6-,8+/m0/s1
InChIKeyXIEAZGLBABEPEP-VMHSAVOQSA-N
MW295.29 g/mol
LogP0.74
Rot. Bonds2

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

(3R,4R,5R)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]thiane-3,4-diol (PubChem CID 171557046) has the molecular formula C10H12F3N3O2S and a molecular weight of 295.29 g/mol. Its IUPAC name is (3R,4R,5R)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]thiane-3,4-diol.

Molecular Properties

Compound Name(3R,4R,5R)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]thiane-3,4-diol
PubChem CID171557046
Molecular FormulaC10H12F3N3O2S
Molecular Weight295.29 g/mol
Exact Mass295.06
IUPAC Name(3R,4R,5R)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]thiane-3,4-diol
SMILESO[C@@H]1[C@@H](Nc2nccc(C(F)(F)F)n2)CSC[C@@H]1O
InChIInChI=1S/C10H12F3N3O2S/c11-10(12,13)7-1-2-14-9(16-7)15-5-3-19-4-6(17)8(5)18/h1-2,5-6,8,17-18H,3-4H2,(H,14,15,16)/t5-,6-,8+/m0/s1
InChIKeyXIEAZGLBABEPEP-VMHSAVOQSA-N
XLogP0.74
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]thiane-3,4-diol?
The IUPAC name of (3R,4R,5R)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]thiane-3,4-diol (CID 171557046) is (3R,4R,5R)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]thiane-3,4-diol.
What is the SMILES notation for (3R,4R,5R)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]thiane-3,4-diol?
The canonical SMILES for (3R,4R,5R)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]thiane-3,4-diol is O[C@@H]1[C@@H](Nc2nccc(C(F)(F)F)n2)CSC[C@@H]1O.
What is the InChIKey of (3R,4R,5R)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]thiane-3,4-diol?
The InChIKey is XIEAZGLBABEPEP-VMHSAVOQSA-N. The full InChI is InChI=1S/C10H12F3N3O2S/c11-10(12,13)7-1-2-14-9(16-7)15-5-3-19-4-6(17)8(5)18/h1-2,5-6,8,17-18H,3-4H2,(H,14,15,16)/t5-,6-,8+/m0/s1.
What are the key properties of (3R,4R,5R)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]thiane-3,4-diol?
(3R,4R,5R)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]thiane-3,4-diol has a molecular weight of 295.29 g/mol, XLogP of 0.74, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]thiane-3,4-diol is sourced from PubChem (CID 171557046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).