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Ethyl 4-(ethylamino)-2-(methylthio)pyrimidine-5-carboxylate - 98%, high purity , CAS No.185040-33-9
Basic Description
Synonyms
Ethyl 4-(ethylamino)-2-(methylthio)pyrimidine-5-carboxylate | 185040-33-9 | Ethyl 4-(ethylamino)-2-methylsulfanylpyrimidine-5-carboxylate | ethyl4-(ethylamino)-2-(methylthio)pyrimidine-5-carboxylate | LBZSUTCUDDWYRI-UHFFFAOYSA-N | SCHEMBL1521580 | AMY4851 | DTXSID60441
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
Pyrimidinecarboxylic acids and derivatives
Direct Parent
Pyrimidinecarboxylic acids
Alternative Parents
Aminopyrimidines and derivatives Alkylarylthioethers Imidolactams Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Sulfenyl compounds Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives Amines
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Pyrimidine-5-carboxylic acid - Aryl thioether - Aminopyrimidine - Alkylarylthioether - Imidolactam - Heteroaromatic compound - Vinylogous amide - Carboxylic acid ester - Carboxylic acid derivative - Thioether - Sulfenyl compound - Azacycle - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as pyrimidinecarboxylic acids. These are pyrimidines with a structure containing a carboxyl group attached to the pyrimidine ring.
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
ethyl 4-(ethylamino)-2-methylsulfanylpyrimidine-5-carboxylate
INCHI
InChI=1S/C10H15N3O2S/c1-4-11-8-7(9(14)15-5-2)6-12-10(13-8)16-3/h6H,4-5H2,1-3H3,(H,11,12,13)
InChIKey
LBZSUTCUDDWYRI-UHFFFAOYSA-N
Smiles
CCNC1=NC(=NC=C1C(=O)OCC)SC
Isomeric SMILES
CCNC1=NC(=NC=C1C(=O)OCC)SC
Molecular Weight
241.3
Reaxy-Rn
8112847
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8112847&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
241.310 g/mol
XLogP3
2.500
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
6
Exact Mass
241.088 Da
Monoisotopic Mass
241.088 Da
Topological Polar Surface Area
89.400 Ų
Heavy Atom Count
16
Formal Charge
0
Complexity
228.000
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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