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Ethyl 4-(2-chlorophenyl)-6-methyl-2-thioxo-1，2，3，4-tetrahydropyrimidine-5-carboxylate - ≥97%, high purity , CAS No.301359-45-5
Basic Description
Specifications & Purity
≥97%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Diazines
Subclass
Pyrimidines and pyrimidine derivatives
Intermediate Tree Nodes
Hydropyrimidines
Direct Parent
Hydropyrimidine carboxylic acids and derivatives
Alternative Parents
Pyrimidinethiones Chlorobenzenes 2-Thiopyrimidines Aryl chlorides Vinylogous amides Enoate esters Thioureas Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Hydropyrimidine carboxylic acid derivative - 2-thiopyrimidine - Thiopyrimidine - Chlorobenzene - Halobenzene - Pyrimidinethione - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Vinylogous amide - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Thiourea - Monocarboxylic acid or derivatives - Azacycle - Carboxylic acid derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as hydropyrimidine carboxylic acids and derivatives. These are compounds containing a hydrogenated pyrimidine ring which bears a carboxylic acid group.
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-(2-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
INCHI
InChI=1S/C14H15ClN2O2S/c1-3-19-13(18)11-8(2)16-14(20)17-12(11)9-6-4-5-7-10(9)15/h4-7,12H,3H2,1-2H3,(H2,16,17,20)
InChIKey
KQXFBPXQGHDFBT-UHFFFAOYSA-N
Smiles
CCOC(=O)C1=C(NC(=S)NC1C2=CC=CC=C2Cl)C
Isomeric SMILES
CCOC(=O)C1=C(NC(=S)NC1C2=CC=CC=C2Cl)C
PubChem CID
3145501
Molecular Weight
310.8
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
310.800 g/mol
XLogP3
2.600
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
4
Exact Mass
310.054 Da
Monoisotopic Mass
310.054 Da
Topological Polar Surface Area
82.500 Ų
Heavy Atom Count
20
Formal Charge
0
Complexity
439.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
1
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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