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666260-75-9 molecular structure
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2-[(2,4-dichlorophenyl)amino]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide

ChemBase ID: 127636
Molecular Formular: C18H17Cl2F3N4O2
Molecular Mass: 449.2543896
Monoisotopic Mass: 448.06806582
SMILES and InChIs

SMILES:
C1COCCC1CNC(=O)c1cnc(nc1C(F)(F)F)Nc1ccc(Cl)cc1Cl
Canonical SMILES:
Clc1ccc(c(c1)Cl)Nc1ncc(c(n1)C(F)(F)F)C(=O)NCC1CCOCC1
InChI:
InChI=1S/C18H17Cl2F3N4O2/c19-11-1-2-14(13(20)7-11)26-17-25-9-12(15(27-17)18(21,22)23)16(28)24-8-10-3-5-29-6-4-10/h1-2,7,9-10H,3-6,8H2,(H,24,28)(H,25,26,27)
InChIKey:
TWQYWUXBZHPIIV-UHFFFAOYSA-N

Cite this record

CBID:127636 http://www.chembase.cn/molecule-127636.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(2,4-dichlorophenyl)amino]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
IUPAC Traditional name
2-[(2,4-dichlorophenyl)amino]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
Synonyms
GW-842,166X
GW-842166X
CAS Number
666260-75-9
PubChem SID
162221954
PubChem CID
10253143
CHEMBL
225411
Chemspider ID
8428629
Wikipedia Title
GW-842,166X

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Selleck Chemicals
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.775892  H Acceptors
H Donor LogD (pH = 5.5) 4.136335 
LogD (pH = 7.4) 4.1361604  Log P 4.1363387 
Molar Refractivity 103.6344 cm3 Polarizability 38.236687 Å3
Polar Surface Area 76.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Target
Cannabinoid Receptor expand Show data source
Salt Data
Free Base expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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