2-amino-6-(4-methylphenyl)pyrimidin-4(3H)-one , CAS No.98305-76-1

CAS: 98305-76-1 Cat. No.: A1317478 Molecular Weight: 201.22

Storage

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Shipped In

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Specifications

Storage

Room temperature

Shipped In

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Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)C2=CC(=O)NC(=N2)N
• IUPAC Name: 2-amino-4-(4-methylphenyl)-1H-pyrimidin-6-one
• InChIKey: FXEGZLMWILMFIJ-UHFFFAOYSA-N
• INCHI: 1S/C11H11N3O/c1-7-2-4-8(5-3-7)9-6-10(15)14-11(12)13-9/h2-6H,1H3,(H3,12,13,14,15)
• Molecular Weight: 201.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrimidines
• Alternative Parents: Toluenes Pyrimidones Aminopyrimidines and derivatives Hydropyrimidines Vinylogous amides Heteroaromatic compounds Azacyclic compounds Primary amines Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-phenylpyrimidine - Aminopyrimidine - Pyrimidone - Toluene - Monocyclic benzene moiety - Hydropyrimidine - Benzenoid - Vinylogous amide - Heteroaromatic compound - Azacycle - Hydrocarbon derivative - Organic oxide - Primary amine - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 201.220 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 201.09 Da
• Monoisotopic Mass: 201.09 Da
• Topological Polar Surface Area: 67.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 325.000
• 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