(2R,3R,4R,5S)-2-[2-[2-(methylamino)ethoxy]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol

C16H25F3N4O5 — CID 167408672

IUPAC(2R,3R,4R,5S)-2-[2-[2-(methylamino)ethoxy]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
SMILESCNCCOCCOC[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H25F3N4O5/c1-20-4-5-26-6-7-27-9-11-14(25)13(24)10(8-28-11)22-15-21-3-2-12(23-15)16(17,18)19/h2-3,10-11,13-14,20,24-25H,4-9H2,1H3,(H,21,22,23)/t10-,11+,13+,14-/m0/s1
InChIKeyWTWIEHVXOFAQKY-UNJBNNCHSA-N
MW410.39 g/mol
LogP-0.35
Rot. Bonds10

About (2R,3R,4R,5S)-2-[2-[2-(methylamino)ethoxy]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol

(2R,3R,4R,5S)-2-[2-[2-(methylamino)ethoxy]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol (PubChem CID 167408672) has the molecular formula C16H25F3N4O5 and a molecular weight of 410.39 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-[2-[2-(methylamino)ethoxy]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-[2-[2-(methylamino)ethoxy]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
PubChem CID167408672
Molecular FormulaC16H25F3N4O5
Molecular Weight410.39 g/mol
Exact Mass410.18
IUPAC Name(2R,3R,4R,5S)-2-[2-[2-(methylamino)ethoxy]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
SMILESCNCCOCCOC[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H25F3N4O5/c1-20-4-5-26-6-7-27-9-11-14(25)13(24)10(8-28-11)22-15-21-3-2-12(23-15)16(17,18)19/h2-3,10-11,13-14,20,24-25H,4-9H2,1H3,(H,21,22,23)/t10-,11+,13+,14-/m0/s1
InChIKeyWTWIEHVXOFAQKY-UNJBNNCHSA-N
XLogP-0.35
TPSA117.99 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 5-0.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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,6S)-2-(hydroxymethyl)-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 165180187
(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 165180234
(2R,3R,4R,5S)-5-[[5-chloro-4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 167408434
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol
CID 167408442
(1S,2R,3R,4R,5S)-1-(hydroxymethyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 167408480
(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,5S)-2-(hydroxymethyl)-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol
CID 167408642
(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)-2-(hydroxymethyl)-5-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 168087354
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-[2-[2-(methylamino)ethoxy]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-[2-[2-(methylamino)ethoxy]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol (CID 167408672) is (2R,3R,4R,5S)-2-[2-[2-(methylamino)ethoxy]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-[2-[2-(methylamino)ethoxy]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-[2-[2-(methylamino)ethoxy]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol is CNCCOCCOC[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4R,5S)-2-[2-[2-(methylamino)ethoxy]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The InChIKey is WTWIEHVXOFAQKY-UNJBNNCHSA-N. The full InChI is InChI=1S/C16H25F3N4O5/c1-20-4-5-26-6-7-27-9-11-14(25)13(24)10(8-28-11)22-15-21-3-2-12(23-15)16(17,18)19/h2-3,10-11,13-14,20,24-25H,4-9H2,1H3,(H,21,22,23)/t10-,11+,13+,14-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-[2-[2-(methylamino)ethoxy]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-[2-[2-(methylamino)ethoxy]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol has a molecular weight of 410.39 g/mol, XLogP of -0.35, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-[2-[2-(methylamino)ethoxy]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 167408672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).