Compound Identification
SMILES
OC(=O)C1=CC=C(CCCCCSC2=NC(=O)C=C(N2)C2=CC(=CC=C2)C2=NNN=N2)S1
InChIKey
InChIKey=IBRYIJBSRIBSSL-UHFFFAOYSA-N
Formula
C21H20N6O3S2
Mass
468.55
Taxonomic Classification
Taxonomy Tree
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Kingdom
Organic compounds
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Superclass
Organoheterocyclic compounds
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Class
Diazines
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Subclass
Pyrimidines and pyrimidine derivatives
- Level 5 Phenylpyrimidines
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Subclass
Pyrimidines and pyrimidine derivatives
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Class
Diazines
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Superclass
Organoheterocyclic compounds
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Diazines
Subclass
Pyrimidines and pyrimidine derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Phenylpyrimidines
Alternative Parents
Phenyltetrazoles and derivatives Thiophene carboxylic acids 2,5-disubstituted thiophenes Pyrimidones Alkylarylthioethers Benzene and substituted derivatives Hydropyrimidines Vinylogous amides Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Carboxylic acids Organonitrogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
4-phenylpyrimidine - Phenyltetrazole - Aryl thioether - Thiophene carboxylic acid - Thiophene carboxylic acid or derivatives - Pyrimidone - Alkylarylthioether - 2,5-disubstituted thiophene - Monocyclic benzene moiety - Hydropyrimidine - Benzenoid - Azole - Heteroaromatic compound - Tetrazole - Vinylogous amide - Thiophene - Thioether - Azacycle - Carboxylic acid derivative - Carboxylic acid - Sulfenyl compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - 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