N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-methoxyphenyl)ethyl]guanidine , CAS No.433687-45-7

CAS: 433687-45-7 Cat. No.: N1037618 PubChem CID: 3013233

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=CC(=NC(=N1)NC(=NCCC2=CC=C(C=C2)OC)N)C
• IUPAC Name: 1-(4,6-dimethylpyrimidin-2-yl)-2-[2-(4-methoxyphenyl)ethyl]guanidine
• InChIKey: BVHXEVOLFSFPCB-UHFFFAOYSA-N
• INCHI: 1S/C16H21N5O/c1-11-10-12(2)20-16(19-11)21-15(17)18-9-8-13-4-6-14(22-3)7-5-13/h4-7,10H,8-9H2,1-3H3,(H3,17,18,19,20,21)
• Isómeros SMILES: CC1=CC(=NC(=N1)NC(=NCCC2=CC=C(C=C2)OC)N)C
• CAS alternativo: 433687-45-7
• PubChem CID: 3013233

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Alkyl aryl ethers Pyrimidines and pyrimidine derivatives Heteroaromatic compounds Guanidines Propargyl-type 1,3-dipolar organic compounds Carboximidamides Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Anisole - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Pyrimidine - Heteroaromatic compound - Guanidine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Azacycle - Ether - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• 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

Propiedades químicas y físicas

• Peso molecular: 299.370 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 299.175 Da
• Monoisotopic Mass: 299.175 Da
• Topological Polar Surface Area: 85.400 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 344.000
• 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