(2R,3R,4R,5S)-2-(1-aminoundecoxymethyl)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol

C22H36ClF3N4O4 — CID 166681871

IUPAC(2R,3R,4R,5S)-2-(1-aminoundecoxymethyl)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol
SMILESCCCCCCCCCCC(N)OC[C@H]1OC[C@H](Nc2cc(Cl)nc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H36ClF3N4O4/c1-2-3-4-5-6-7-8-9-10-17(27)34-13-15-20(32)19(31)14(12-33-15)28-18-11-16(23)29-21(30-18)22(24,25)26/h11,14-15,17,19-20,31-32H,2-10,12-13,27H2,1H3,(H,28,29,30)/t14-,15+,17?,19+,20-/m0/s1
InChIKeyBKNHACPLFYQCFH-LTWMUGOISA-N
MW513.00 g/mol
LogP3.88
Rot. Bonds14

About (2R,3R,4R,5S)-2-(1-aminoundecoxymethyl)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol

(2R,3R,4R,5S)-2-(1-aminoundecoxymethyl)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol (PubChem CID 166681871) has the molecular formula C22H36ClF3N4O4 and a molecular weight of 513.00 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(1-aminoundecoxymethyl)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-(1-aminoundecoxymethyl)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol
PubChem CID166681871
Molecular FormulaC22H36ClF3N4O4
Molecular Weight513.00 g/mol
Exact Mass512.24
IUPAC Name(2R,3R,4R,5S)-2-(1-aminoundecoxymethyl)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol
SMILESCCCCCCCCCCC(N)OC[C@H]1OC[C@H](Nc2cc(Cl)nc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H36ClF3N4O4/c1-2-3-4-5-6-7-8-9-10-17(27)34-13-15-20(32)19(31)14(12-33-15)28-18-11-16(23)29-21(30-18)22(24,25)26/h11,14-15,17,19-20,31-32H,2-10,12-13,27H2,1H3,(H,28,29,30)/t14-,15+,17?,19+,20-/m0/s1
InChIKeyBKNHACPLFYQCFH-LTWMUGOISA-N
XLogP3.88
TPSA122.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.00
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-(1-aminoundecoxymethyl)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-(1-aminoundecoxymethyl)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol (CID 166681871) is (2R,3R,4R,5S)-2-(1-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-(1-aminoundecoxymethyl)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-(1-aminoundecoxymethyl)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol is CCCCCCCCCCC(N)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)-2-(1-aminoundecoxymethyl)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol?
The InChIKey is BKNHACPLFYQCFH-LTWMUGOISA-N. The full InChI is InChI=1S/C22H36ClF3N4O4/c1-2-3-4-5-6-7-8-9-10-17(27)34-13-15-20(32)19(31)14(12-33-15)28-18-11-16(23)29-21(30-18)22(24,25)26/h11,14-15,17,19-20,31-32H,2-10,12-13,27H2,1H3,(H,28,29,30)/t14-,15+,17?,19+,20-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-(1-aminoundecoxymethyl)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-(1-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 3.88, 14 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-(1-aminoundecoxymethyl)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 166681871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).