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

C12H15ClF3N3O5 — CID 167408637

IUPAC(2R,3R,4R,5R,6S)-5-[[5-chloro-4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
SMILESCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1Nc1ncc(Cl)c(C(F)(F)F)n1
InChIInChI=1S/C12H15ClF3N3O5/c1-23-10-6(8(22)7(21)5(3-20)24-10)18-11-17-2-4(13)9(19-11)12(14,15)16/h2,5-8,10,20-22H,3H2,1H3,(H,17,18,19)/t5-,6-,7+,8-,10+/m1/s1
InChIKeyGDFBGPKOIUSQGF-GBMPTNJUSA-N
MW373.72 g/mol
LogP0.01
Rot. Bonds4

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

(2R,3R,4R,5R,6S)-5-[[5-chloro-4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol (PubChem CID 167408637) has the molecular formula C12H15ClF3N3O5 and a molecular weight of 373.72 g/mol. Its IUPAC name is (2R,3R,4R,5R,6S)-5-[[5-chloro-4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5R,6S)-5-[[5-chloro-4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
PubChem CID167408637
Molecular FormulaC12H15ClF3N3O5
Molecular Weight373.72 g/mol
Exact Mass373.07
IUPAC Name(2R,3R,4R,5R,6S)-5-[[5-chloro-4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
SMILESCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1Nc1ncc(Cl)c(C(F)(F)F)n1
InChIInChI=1S/C12H15ClF3N3O5/c1-23-10-6(8(22)7(21)5(3-20)24-10)18-11-17-2-4(13)9(19-11)12(14,15)16/h2,5-8,10,20-22H,3H2,1H3,(H,17,18,19)/t5-,6-,7+,8-,10+/m1/s1
InChIKeyGDFBGPKOIUSQGF-GBMPTNJUSA-N
XLogP0.01
TPSA116.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.72
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6S)-5-[[5-chloro-4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5R,6S)-5-[[5-chloro-4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol (CID 167408637) is (2R,3R,4R,5R,6S)-5-[[5-chloro-4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5R,6S)-5-[[5-chloro-4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5R,6S)-5-[[5-chloro-4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol is CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1Nc1ncc(Cl)c(C(F)(F)F)n1.
What is the InChIKey of (2R,3R,4R,5R,6S)-5-[[5-chloro-4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol?
The InChIKey is GDFBGPKOIUSQGF-GBMPTNJUSA-N. The full InChI is InChI=1S/C12H15ClF3N3O5/c1-23-10-6(8(22)7(21)5(3-20)24-10)18-11-17-2-4(13)9(19-11)12(14,15)16/h2,5-8,10,20-22H,3H2,1H3,(H,17,18,19)/t5-,6-,7+,8-,10+/m1/s1.
What are the key properties of (2R,3R,4R,5R,6S)-5-[[5-chloro-4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol?
(2R,3R,4R,5R,6S)-5-[[5-chloro-4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol has a molecular weight of 373.72 g/mol, XLogP of 0.01, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6S)-5-[[5-chloro-4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol is sourced from PubChem (CID 167408637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).