(2R,3R,4R,5R)-2-(azidomethyl)-4-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-ol

C12H15F3N6O2 — CID 167222137

IUPAC(2R,3R,4R,5R)-2-(azidomethyl)-4-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-ol
SMILESC[C@H]1[C@@H](O)[C@@H](CN=[N+]=[N-])OC[C@@H]1Nc1nccc(C(F)(F)F)n1
InChIInChI=1S/C12H15F3N6O2/c1-6-7(5-23-8(10(6)22)4-18-21-16)19-11-17-3-2-9(20-11)12(13,14)15/h2-3,6-8,10,22H,4-5H2,1H3,(H,17,19,20)/t6-,7+,8-,10-/m1/s1
InChIKeyFGFOIQNXQWFFHJ-IBCQBUCCSA-N
MW332.29 g/mol
LogP1.98
Rot. Bonds4

About (2R,3R,4R,5R)-2-(azidomethyl)-4-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-ol

(2R,3R,4R,5R)-2-(azidomethyl)-4-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-ol (PubChem CID 167222137) has the molecular formula C12H15F3N6O2 and a molecular weight of 332.29 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2-(azidomethyl)-4-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-2-(azidomethyl)-4-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-ol
PubChem CID167222137
Molecular FormulaC12H15F3N6O2
Molecular Weight332.29 g/mol
Exact Mass332.12
IUPAC Name(2R,3R,4R,5R)-2-(azidomethyl)-4-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-ol
SMILESC[C@H]1[C@@H](O)[C@@H](CN=[N+]=[N-])OC[C@@H]1Nc1nccc(C(F)(F)F)n1
InChIInChI=1S/C12H15F3N6O2/c1-6-7(5-23-8(10(6)22)4-18-21-16)19-11-17-3-2-9(20-11)12(13,14)15/h2-3,6-8,10,22H,4-5H2,1H3,(H,17,19,20)/t6-,7+,8-,10-/m1/s1
InChIKeyFGFOIQNXQWFFHJ-IBCQBUCCSA-N
XLogP1.98
TPSA116.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.29
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 165180153
(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 165180234
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol
CID 167408442
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 167408535
(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 167408654
(2R,3R,4R,5S)-5-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 168087400
(2R,3R,4R,5S)-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 168087405
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-3,4-diol
CID 171557748
(3S,4R,5S)-1-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-3,4-diol
CID 171557976
(3S,4R,5S)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-3,4-diol
CID 171558056
(2R,3R,4R,5S)-2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 165180198
(2R,3R,4R,5S)-2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 166682093

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-2-(azidomethyl)-4-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-ol?
The IUPAC name of (2R,3R,4R,5R)-2-(azidomethyl)-4-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-ol (CID 167222137) is (2R,3R,4R,5R)-2-(azidomethyl)-4-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-ol.
What is the SMILES notation for (2R,3R,4R,5R)-2-(azidomethyl)-4-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-ol?
The canonical SMILES for (2R,3R,4R,5R)-2-(azidomethyl)-4-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-ol is C[C@H]1[C@@H](O)[C@@H](CN=[N+]=[N-])OC[C@@H]1Nc1nccc(C(F)(F)F)n1.
What is the InChIKey of (2R,3R,4R,5R)-2-(azidomethyl)-4-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-ol?
The InChIKey is FGFOIQNXQWFFHJ-IBCQBUCCSA-N. The full InChI is InChI=1S/C12H15F3N6O2/c1-6-7(5-23-8(10(6)22)4-18-21-16)19-11-17-3-2-9(20-11)12(13,14)15/h2-3,6-8,10,22H,4-5H2,1H3,(H,17,19,20)/t6-,7+,8-,10-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-2-(azidomethyl)-4-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-ol?
(2R,3R,4R,5R)-2-(azidomethyl)-4-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-ol has a molecular weight of 332.29 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-2-(azidomethyl)-4-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-ol is sourced from PubChem (CID 167222137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).