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Methyl 2-amino-4-phenylpyrimidine-5-carboxylate - 98%, high purity , CAS No.1150163-80-6
Basic Description
Synonyms
METHYL 2-AMINO-4-PHENYLPYRIMIDINE-5-CARBOXYLATE | 1150163-80-6 | DTXSID50572388 | AWB16380 | MFCD15202240 | AKOS015854871 | SB59090 | A894042 | METHYL2-AMINO-4-PHENYLPYRIMIDINE-5-CARBOXYLATE
Specifications & Purity
≥98%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Diazines
Subclass
Pyrimidines and pyrimidine derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Phenylpyrimidines
Alternative Parents
Pyrimidinecarboxylic acids Aminopyrimidines and derivatives Benzene and substituted derivatives Methyl esters Heteroaromatic compounds Amino acids and derivatives Azacyclic compounds Primary amines Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
4-phenylpyrimidine - Pyrimidine-5-carboxylic acid or derivatives - Pyrimidine-5-carboxylic acid - Aminopyrimidine - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Methyl ester - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Amine - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Primary amine - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
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
methyl 2-amino-4-phenylpyrimidine-5-carboxylate
INCHI
InChI=1S/C12H11N3O2/c1-17-11(16)9-7-14-12(13)15-10(9)8-5-3-2-4-6-8/h2-7H,1H3,(H2,13,14,15)
InChIKey
DOQPFYCCCSWUPD-UHFFFAOYSA-N
Smiles
COC(=O)C1=CN=C(N=C1C2=CC=CC=C2)N
Isomeric SMILES
COC(=O)C1=CN=C(N=C1C2=CC=CC=C2)N
Molecular Weight
231.3
Reaxy-Rn
39077496
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=39077496&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
229.230 g/mol
XLogP3
1.400
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
3
Exact Mass
229.085 Da
Monoisotopic Mass
229.085 Da
Topological Polar Surface Area
78.100 Ų
Heavy Atom Count
17
Formal Charge
0
Complexity
266.000
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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