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1092502-33-4 molecular structure
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2-[(3-chlorophenyl)amino]-N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide hydrochloride

ChemBase ID: 154852
Molecular Formular: C18H14Cl2F3N5O
Molecular Mass: 444.2378696
Monoisotopic Mass: 443.05275011
SMILES and InChIs

SMILES:
c1cc(cc(c1)Cl)Nc1ncc(c(n1)C(F)(F)F)C(=O)NCc1ccncc1.Cl
Canonical SMILES:
Clc1cccc(c1)Nc1ncc(c(n1)C(F)(F)F)C(=O)NCc1ccncc1.Cl
InChI:
InChI=1S/C18H13ClF3N5O.ClH/c19-12-2-1-3-13(8-12)26-17-25-10-14(15(27-17)18(20,21)22)16(28)24-9-11-4-6-23-7-5-11;/h1-8,10H,9H2,(H,24,28)(H,25,26,27);1H
InChIKey:
UBHSVFAUAKIVKL-UHFFFAOYSA-N

Cite this record

CBID:154852 http://www.chembase.cn/molecule-154852.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(3-chlorophenyl)amino]-N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide hydrochloride
IUPAC Traditional name
2-[(3-chlorophenyl)amino]-N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide hydrochloride
Synonyms
2-[(3-chlorophenyl)amino]-N-(4-pyridinylmethyl)-4-(trifluoromethyl)-5-Pyrimidinecarboxamide hydrochloride
GW833972A
CAS Number
1092502-33-4
MDL Number
MFCD18452844
PubChem SID
162248990
PubChem CID
71312007

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
G8173 external link Add to cart Please log in.
Data Source Data ID
PubChem 71312007 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.019576  H Acceptors
H Donor LogD (pH = 5.5) 3.5076222 
LogD (pH = 7.4) 3.6156769  Log P 3.617308 
Molar Refractivity 97.9918 cm3 Polarizability 35.723846 Å3
Polar Surface Area 79.8 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO: ≥20 mg/mL expand Show data source
Apperance
off-white to light brown powder expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
25-36/37/38 expand Show data source
Safety Statements
26-45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H315-H319-H335-H413 expand Show data source
GHS Precautionary statements
P261-P301 + P310-P305 + P351 + P338 expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C18H13ClF3N5O · HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - G8173 external link
Biochem/physiol Actions
GW833972A is a CB2 cannabinoid receptor agonist with 1000-fold selectivity relative to CB1. It is, however, 15-fold less potent than HU210 for CB2 (Ki 7.8 vs. 0.52 nM). The antitumor compound oxaliplatin induces marked hypersensitivity to cold, heat, and chemical pain stimuli (to the point where oxaliplatin therapy has to be discontinued). The hyperalgesia effect is almost completely blocked by pretreatment with GW833972A.1
GW833972A is a CB2 receptor agonist with 1000-fold selectivity relative to CB1. GW833972A is 15 fold less potent than HU210 for CB2 (Ki 7.8 vs. 0.52 nM). The compound was used to determine the role of CB2 in airway sensory nerve function.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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