N-(3-chloro-2-methylphenyl)-N'-(4,5-dimethyl-6-oxo-1,6-dihydropyrimidin-2-yl)guanidine , CAS No.488796-42-5

CAS: 488796-42-5 Cat. No.: N949394 PubChem CID: 135412582

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(N=C(NC1=O)N=C(N)NC2=C(C(=CC=C2)Cl)C)C
• IUPAC Name: 1-(3-chloro-2-methylphenyl)-2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)guanidine
• InChIKey: HYNXFGRSWHOWKK-UHFFFAOYSA-N
• INCHI: 1S/C14H16ClN5O/c1-7-9(3)17-14(19-12(7)21)20-13(16)18-11-6-4-5-10(15)8(11)2/h4-6H,1-3H3,(H4,16,17,18,19,20,21)
• PubChem CID: 135412582

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: Pyrimidones
• Alternative Parents: Toluenes Chlorobenzenes Hydropyrimidines Aryl chlorides Vinylogous amides Heteroaromatic compounds Guanidines Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Chlorobenzene - Halobenzene - Pyrimidone - Toluene - Aryl chloride - Hydropyrimidine - Benzenoid - Monocyclic benzene moiety - Aryl halide - Heteroaromatic compound - Vinylogous amide - Guanidine - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organohalogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrimidones. These are compounds that contain a pyrimidine ring, which bears a ketone. 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: 305.760 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 305.104 Da
• Monoisotopic Mass: 305.104 Da
• Topological Polar Surface Area: 91.900 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 525.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1