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2-Ethyl-5-pyrimidinecarbonitrile - Reagent Grade, high purity , CAS No.1060817-38-0
Basic Description
Synonyms
SCHEMBL3439398 | AT32022 | AKOS006309498 | SB55578 | 1060817-38-0 | 2-Ethyl-5-pyrimidinecarbonitrile, AldrichCPR | MFCD11053958 | BS-36870 | 2-Ethylpyrimidine-5-carbonitrile | 2-ETHYL-5-PYRIMIDINECARBONITRILE | DTXSID60651012
Specifications & Purity
Reagent grade
Grade
Reagent Grade
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Diazines
Subclass
Pyrimidines and pyrimidine derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Pyrimidines and pyrimidine derivatives
Alternative Parents
Heteroaromatic compounds Nitriles Azacyclic compounds Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Pyrimidine - Heteroaromatic compound - Azacycle - Nitrile - Carbonitrile - Organic nitrogen compound - Cyanide - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as pyrimidines and pyrimidine derivatives. These are compounds containing a pyrimidne ring, which is a six-member aromatic heterocycle which consists of two nitrogen atoms (at positions 1 and 3) and four carbon atoms.
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.
Names and Identifiers
IUPAC Name
2-ethylpyrimidine-5-carbonitrile
INCHI
InChI=1S/C7H7N3/c1-2-7-9-4-6(3-8)5-10-7/h4-5H,2H2,1H3
InChIKey
MIFBIJDNSKXRMG-UHFFFAOYSA-N
Smiles
CCC1=NC=C(C=N1)C#N
Isomeric SMILES
CCC1=NC=C(C=N1)C#N
WGK Germany
3
Molecular Weight
133.15
Reaxy-Rn
39993898
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=39993898&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
133.150 g/mol
XLogP3
0.800
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
1
Exact Mass
133.064 Da
Monoisotopic Mass
133.064 Da
Topological Polar Surface Area
49.600 Ų
Heavy Atom Count
10
Formal Charge
0
Complexity
138.000
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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