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2-[4-(2-Pyrimidinyloxy)phenyl]acetonitrile , CAS No.339105-55-4
Basic Description
Synonyms
2-[4-(2-pyrimidinyloxy)phenyl]acetonitrile | 339105-55-4 | 2-[4-(pyrimidin-2-yloxy)phenyl]acetonitrile | 2-(4-(Pyrimidin-2-yloxy)phenyl)acetonitrile | 2-(4-pyrimidin-2-yloxyphenyl)acetonitrile | Oprea1_307429 | MLS001166088 | CHEMBL1718641 | DTXSID60377427 | HMS2880H08 | MFC
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic oxygen compounds
Class
Organooxygen compounds
Subclass
Ethers
Intermediate Tree Nodes
Not available
Direct Parent
Diarylethers
Alternative Parents
Benzyl cyanides Phenoxy compounds Phenol ethers Pyrimidines and pyrimidine derivatives Heteroaromatic compounds Nitriles Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Diaryl ether - Benzyl-cyanide - Phenoxy compound - Phenol ether - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Heteroaromatic compound - Azacycle - Nitrile - Carbonitrile - Organoheterocyclic compound - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
2-(4-pyrimidin-2-yloxyphenyl)acetonitrile
INCHI
InChI=1S/C12H9N3O/c13-7-6-10-2-4-11(5-3-10)16-12-14-8-1-9-15-12/h1-5,8-9H,6H2
InChIKey
VGLKSOKLHZULPY-UHFFFAOYSA-N
Smiles
C1=CN=C(N=C1)OC2=CC=C(C=C2)CC#N
Isomeric SMILES
C1=CN=C(N=C1)OC2=CC=C(C=C2)CC#N
PubChem CID
2764393
Molecular Weight
211.22
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
211.220 g/mol
XLogP3
1.700
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
3
Exact Mass
211.075 Da
Monoisotopic Mass
211.075 Da
Topological Polar Surface Area
58.800 Ų
Heavy Atom Count
16
Formal Charge
0
Complexity
246.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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