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

C10H11ClF3N3O3 — CID 175828052

IUPAC(3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol
SMILESO[C@H]1[C@H](O)COC[C@@H]1Nc1cc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C10H11ClF3N3O3/c11-6-1-7(17-9(16-6)10(12,13)14)15-4-2-20-3-5(18)8(4)19/h1,4-5,8,18-19H,2-3H2,(H,15,16,17)/t4-,5+,8+/m0/s1
InChIKeyIUOLHSZINXRITP-CPDSJTNBSA-N
MW313.66 g/mol
LogP0.68
Rot. Bonds2

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

(3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol (PubChem CID 175828052) has the molecular formula C10H11ClF3N3O3 and a molecular weight of 313.66 g/mol. Its IUPAC name is (3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol
PubChem CID175828052
Molecular FormulaC10H11ClF3N3O3
Molecular Weight313.66 g/mol
Exact Mass313.04
IUPAC Name(3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol
SMILESO[C@H]1[C@H](O)COC[C@@H]1Nc1cc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C10H11ClF3N3O3/c11-6-1-7(17-9(16-6)10(12,13)14)15-4-2-20-3-5(18)8(4)19/h1,4-5,8,18-19H,2-3H2,(H,15,16,17)/t4-,5+,8+/m0/s1
InChIKeyIUOLHSZINXRITP-CPDSJTNBSA-N
XLogP0.68
TPSA87.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.66
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol?
The IUPAC name of (3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol (CID 175828052) is (3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol?
The canonical SMILES for (3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol is O[C@H]1[C@H](O)COC[C@@H]1Nc1cc(Cl)nc(C(F)(F)F)n1.
What is the InChIKey of (3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol?
The InChIKey is IUOLHSZINXRITP-CPDSJTNBSA-N. The full InChI is InChI=1S/C10H11ClF3N3O3/c11-6-1-7(17-9(16-6)10(12,13)14)15-4-2-20-3-5(18)8(4)19/h1,4-5,8,18-19H,2-3H2,(H,15,16,17)/t4-,5+,8+/m0/s1.
What are the key properties of (3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol?
(3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol has a molecular weight of 313.66 g/mol, XLogP of 0.68, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 175828052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).