4-Amino-2-methoxy-6-methylpyrimidine-5-carbonitrile - ≥95% , CAS No.209849-42-3

CAS: 209849-42-3 Cat. No.: A1036991 Molecular Weight: 164.17 PubChem CID: 21784480

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=C(C(=NC(=N1)OC)N)C#N
• IUPAC Name: 4-amino-2-methoxy-6-methylpyrimidine-5-carbonitrile
• InChIKey: QTTWVMCKPIZALB-UHFFFAOYSA-N
• INCHI: 1S/C7H8N4O/c1-4-5(3-8)6(9)11-7(10-4)12-2/h1-2H3,(H2,9,10,11)
• Isomeric SMILES: CC1=C(C(=NC(=N1)OC)N)C#N
• PubChem CID: 21784480
• Molecular Weight: 164.17

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: Aminopyrimidines and derivatives
• Alternative Parents: Alkyl aryl ethers Imidolactams Heteroaromatic compounds Nitriles Azacyclic compounds Primary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl aryl ether - Aminopyrimidine - Imidolactam - Heteroaromatic compound - Ether - Carbonitrile - Nitrile - Azacycle - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Primary amine - Cyanide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminopyrimidines and derivatives. These are organic compounds containing an amino group attached to a pyrimidine ring. 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

• Melt Point(°C): 240-242
• Molecular Weight: 164.160 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 164.07 Da
• Monoisotopic Mass: 164.07 Da
• Topological Polar Surface Area: 84.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 199.000
• 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