(2R,3R,4R,5S)-2-(11-aminoundecoxymethyl)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol

C22H36ClF3N4O4 — CID 165180201

IUPAC(2R,3R,4R,5S)-2-(11-aminoundecoxymethyl)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol
SMILESNCCCCCCCCCCCOC[C@H]1OC[C@H](Nc2cc(Cl)nc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H36ClF3N4O4/c23-17-12-18(30-21(29-17)22(24,25)26)28-15-13-34-16(20(32)19(15)31)14-33-11-9-7-5-3-1-2-4-6-8-10-27/h12,15-16,19-20,31-32H,1-11,13-14,27H2,(H,28,29,30)/t15-,16+,19+,20-/m0/s1
InChIKeyMGLOYCVTGCKLRQ-FIYPYCPBSA-N
MW513.00 g/mol
LogP3.54
Rot. Bonds15

About (2R,3R,4R,5S)-2-(11-aminoundecoxymethyl)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol

(2R,3R,4R,5S)-2-(11-aminoundecoxymethyl)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol (PubChem CID 165180201) has the molecular formula C22H36ClF3N4O4 and a molecular weight of 513.00 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(11-aminoundecoxymethyl)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-(11-aminoundecoxymethyl)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol
PubChem CID165180201
Molecular FormulaC22H36ClF3N4O4
Molecular Weight513.00 g/mol
Exact Mass512.24
IUPAC Name(2R,3R,4R,5S)-2-(11-aminoundecoxymethyl)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol
SMILESNCCCCCCCCCCCOC[C@H]1OC[C@H](Nc2cc(Cl)nc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H36ClF3N4O4/c23-17-12-18(30-21(29-17)22(24,25)26)28-15-13-34-16(20(32)19(15)31)14-33-11-9-7-5-3-1-2-4-6-8-10-27/h12,15-16,19-20,31-32H,1-11,13-14,27H2,(H,28,29,30)/t15-,16+,19+,20-/m0/s1
InChIKeyMGLOYCVTGCKLRQ-FIYPYCPBSA-N
XLogP3.54
TPSA122.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.00
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-(11-aminoundecoxymethyl)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-(11-aminoundecoxymethyl)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol (CID 165180201) is (2R,3R,4R,5S)-2-(11-aminoundecoxymethyl)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-(11-aminoundecoxymethyl)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-(11-aminoundecoxymethyl)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol is NCCCCCCCCCCCOC[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)-2-(11-aminoundecoxymethyl)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol?
The InChIKey is MGLOYCVTGCKLRQ-FIYPYCPBSA-N. The full InChI is InChI=1S/C22H36ClF3N4O4/c23-17-12-18(30-21(29-17)22(24,25)26)28-15-13-34-16(20(32)19(15)31)14-33-11-9-7-5-3-1-2-4-6-8-10-27/h12,15-16,19-20,31-32H,1-11,13-14,27H2,(H,28,29,30)/t15-,16+,19+,20-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-(11-aminoundecoxymethyl)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-(11-aminoundecoxymethyl)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol has a molecular weight of 513.00 g/mol, XLogP of 3.54, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-(11-aminoundecoxymethyl)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 165180201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).