6-Phenylfuro[2,3-d]pyrimidin-4-amine - ≥95% , CAS No.18031-97-5

CAS: 18031-97-5 Cat. No.: P1356390 EC Number: 664-212-0 PubChem CID: 696524

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C2=CC3=C(N=CN=C3O2)N
• IUPAC Name: 6-phenylfuro[2,3-d]pyrimidin-4-amine
• InChIKey: KLUPXPVKDBPOMJ-UHFFFAOYSA-N
• INCHI: 1S/C12H9N3O/c13-11-9-6-10(8-4-2-1-3-5-8)16-12(9)15-7-14-11/h1-7H,(H2,13,14,15)
• Isomeric SMILES: C1=CC=C(C=C1)C2=CC3=C(N=CN=C3O2)N
• Alternate CAS: 18031-97-5
• PubChem CID: 696524

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Furo[2,3-d]pyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Furo[2,3-d]pyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Furo[2,3-d]pyrimidines
• Alternative Parents: Aminopyrimidines and derivatives Imidolactams Benzene and substituted derivatives Heteroaromatic compounds Furans Oxacyclic compounds Azacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Furo[2,3-d]pyrimidine - Aminopyrimidine - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Imidolactam - Furan - Heteroaromatic compound - Azacycle - Oxacycle - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as furo[2,3-d]pyrimidines. These are aromatic heteropolycyclic compounds containing a furo[2,3-d]pyrimidine ring system, which is a furopyrimidine isomer having the on ring oxygen atom, and 2 nitrogen atoms at the 1-, 5-, and 7-positions, respectively.
• 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: 211.220 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 211.075 Da
• Monoisotopic Mass: 211.075 Da
• Topological Polar Surface Area: 64.900 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 242.000
• 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