5-(3-Fluoro-4-methoxyphenyl)-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine , CAS No.861207-38-7

CAS: 861207-38-7 Cat. No.: F1261517 Molecular Weight: 273.27 PubChem CID: 3391142

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=CN2C(=NC(=N2)N)N=C1C3=CC(=C(C=C3)OC)F
• IUPAC Name: 5-(3-fluoro-4-methoxyphenyl)-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
• InChIKey: ZPQYBJFCXCWQPH-UHFFFAOYSA-N
• INCHI: 1S/C13H12FN5O/c1-7-6-19-13(17-12(15)18-19)16-11(7)8-3-4-10(20-2)9(14)5-8/h3-6H,1-2H3,(H2,15,18)
• Isomeric SMILES: CC1=CN2C(=NC(=N2)N)N=C1C3=CC(=C(C=C3)OC)F
• PubChem CID: 3391142
• Molecular Weight: 273.27

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: Triazolopyrimidines Phenoxy compounds Methoxybenzenes Anisoles Fluorobenzenes Alkyl aryl ethers Aryl fluorides Triazoles Heteroaromatic compounds Azacyclic compounds Primary amines Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-phenylpyrimidine - Triazolopyrimidine - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Azole - Triazole - 1,2,4-triazole - Azacycle - Ether - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxygen compound - Amine - Organic nitrogen compound - Primary amine - Aromatic heteropolycyclic 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: 273.270 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 273.103 Da
• Monoisotopic Mass: 273.103 Da
• Topological Polar Surface Area: 78.300 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 347.000
• 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