2,4-Diamino-5-(3-fluorobenzyl)pyrimidine , CAS No.69945-57-9

CAS: 69945-57-9 Cat. No.: D978877 PubChem CID: 14999831

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)F)CC2=CN=C(N=C2N)N
• IUPAC Name: 5-[(3-fluorophenyl)methyl]pyrimidine-2,4-diamine
• InChIKey: CBOOMIGGTVQYEO-UHFFFAOYSA-N
• INCHI: 1S/C11H11FN4/c12-9-3-1-2-7(5-9)4-8-6-15-11(14)16-10(8)13/h1-3,5-6H,4H2,(H4,13,14,15,16)
• Isomeric SMILES: C1=CC(=CC(=C1)F)CC2=CN=C(N=C2N)N
• Alternate CAS: 69945-57-9
• PubChem CID: 14999831

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: Fluorobenzenes Imidolactams Aryl fluorides Heteroaromatic compounds Azacyclic compounds Primary amines Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminopyrimidine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Imidolactam - Heteroaromatic compound - Azacycle - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organonitrogen compound - Primary amine - Amine - Organic nitrogen compound - 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

• Molecular Weight: 218.230 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 218.097 Da
• Monoisotopic Mass: 218.097 Da
• Topological Polar Surface Area: 77.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 226.000
• 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