Compound Identification
SMILES
[Ca++].CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1C=CC(O)CC(O)CC([O-])=O)N(C)S(C)(=O)=O.CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1C=CC(O)CC(O)CC([O-])=O)N(C)S(C)(=O)=O
InChIKey
InChIKey=LALFOYNTGMUKGG-UHFFFAOYSA-L
Formula
C44H54CaF2N6O12S2
Mass
1001.14
Taxonomic Classification
Taxonomy Tree
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Kingdom
Organic compounds
-
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
Medium-chain hydroxy acids and derivatives Medium-chain fatty acids Beta hydroxy acids and derivatives Fluorobenzenes Halogenated fatty acids Heterocyclic fatty acids Hydroxy fatty acids Aryl fluorides Unsaturated fatty acids Organosulfonamides Organic sulfonamides Aminosulfonyl compounds Heteroaromatic compounds Secondary alcohols Carboxylic acid salts Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organic calcium salts Organic metal halides Organic zwitterions Organofluorides Hydrocarbon derivatives Organonitrogen compounds Carbonyl compounds Organic oxides
Molecular Framework
Not available
Substituents
4-phenylpyrimidine - Medium-chain hydroxy acid - Medium-chain fatty acid - Beta-hydroxy acid - Fluorobenzene - Halobenzene - Halogenated fatty acid - Heterocyclic fatty acid - Hydroxy fatty acid - Fatty acid - Hydroxy acid - Benzenoid - Fatty acyl - Monocyclic benzene moiety - Aryl halide - Unsaturated fatty acid - Aryl fluoride - Organosulfonic acid amide - Organic sulfonic acid amide - Heteroaromatic compound - Aminosulfonyl compound - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Sulfonyl - Carboxylic acid salt - Secondary alcohol - Organic metal halide - Azacycle - Carboxylic acid derivative - Organic calcium salt - Carboxylic acid - Monocarboxylic acid or derivatives - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Organic oxide - Organic salt - Hydrocarbon derivative - Carbonyl group - Organonitrogen compound - Alcohol - Organic nitrogen compound - Organic zwitterion - Organohalogen compound - Organofluoride - 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