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

C11H13ClF3N3O4 — CID 165180192

IUPAC(2R,3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol
SMILESOC[C@H]1OC[C@H](Nc2cc(Cl)nc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H13ClF3N3O4/c12-6-1-7(18-10(17-6)11(13,14)15)16-4-3-22-5(2-19)9(21)8(4)20/h1,4-5,8-9,19-21H,2-3H2,(H,16,17,18)/t4-,5+,8+,9-/m0/s1
InChIKeyGCUWDZCKSWGXKI-HFEOUEFNSA-N
MW343.69 g/mol
LogP0.04
Rot. Bonds3

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

(2R,3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol (PubChem CID 165180192) has the molecular formula C11H13ClF3N3O4 and a molecular weight of 343.69 g/mol. Its IUPAC name is (2R,3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol
PubChem CID165180192
Molecular FormulaC11H13ClF3N3O4
Molecular Weight343.69 g/mol
Exact Mass343.05
IUPAC Name(2R,3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol
SMILESOC[C@H]1OC[C@H](Nc2cc(Cl)nc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H13ClF3N3O4/c12-6-1-7(18-10(17-6)11(13,14)15)16-4-3-22-5(2-19)9(21)8(4)20/h1,4-5,8-9,19-21H,2-3H2,(H,16,17,18)/t4-,5+,8+,9-/m0/s1
InChIKeyGCUWDZCKSWGXKI-HFEOUEFNSA-N
XLogP0.04
TPSA107.73 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.69
LogP ≤ 50.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol
CID 167408442
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol
CID 167408642
6-chloro-N-[[(2R,6R)-6-methyloxan-2-yl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine
CID 139546900
(2R,3R,4R,5S)-2-(11-aminoundecoxymethyl)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol
CID 165180201
(2R,3R,4R,5S)-2-(1-aminoundecoxymethyl)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol
CID 166681871
[(3aR,4R,7S,7aR)-7-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol
CID 166681916
(2R,3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(1,1-diaminoundecoxymethyl)oxane-3,4-diol
CID 166681943
(2R,3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(11,11-diaminoundecoxymethyl)oxane-3,4-diol
CID 166681944
4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidine-2-carbonitrile
CID 167221611
(2R,3R,4R,5S)-5-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 167222132
4-[[4-Chloro-6-(2,2,6,6-tetrafluoromorpholin-4-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 169246366
4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(propan-2-yloxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidine-2-carbonitrile
CID 169581749

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol (CID 165180192) is (2R,3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol is OC[C@H]1OC[C@H](Nc2cc(Cl)nc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is GCUWDZCKSWGXKI-HFEOUEFNSA-N. The full InChI is InChI=1S/C11H13ClF3N3O4/c12-6-1-7(18-10(17-6)11(13,14)15)16-4-3-22-5(2-19)9(21)8(4)20/h1,4-5,8-9,19-21H,2-3H2,(H,16,17,18)/t4-,5+,8+,9-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol?
(2R,3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 343.69 g/mol, XLogP of 0.04, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 165180192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).