1,7-Diphenyl-1H-pyrimido[4,5-d][1,3]oxazine-2,4-dione - ≥95% , CAS No.76360-78-6

CAS: 76360-78-6 Cat. No.: D1027641 Peso molecular: 317.31 PubChem CID: 12784127

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)C2=NC=C3C(=N2)N(C(=O)OC3=O)C4=CC=CC=C4
• IUPAC Name: 1,7-diphenylpyrimido[4,5-d][1,3]oxazine-2,4-dione
• InChIKey: DHCFTQRFUAPIGP-UHFFFAOYSA-N
• INCHI: 1S/C18H11N3O3/c22-17-14-11-19-15(12-7-3-1-4-8-12)20-16(14)21(18(23)24-17)13-9-5-2-6-10-13/h1-11H
• Isómeros SMILES: C1=CC=C(C=C1)C2=NC=C3C(=N2)N(C(=O)OC3=O)C4=CC=CC=C4
• PubChem CID: 12784127
• Peso molecular: 317.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrimidines and pyrimidine derivatives
• Alternative Parents: Benzene and substituted derivatives Vinylogous amides Heteroaromatic compounds Lactones Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Monocyclic benzene moiety - Pyrimidine - Benzenoid - Vinylogous amide - Heteroaromatic compound - Lactone - Oxacycle - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrimidines and pyrimidine derivatives. These are compounds containing a pyrimidne ring, which is a six-member aromatic heterocycle which consists of two nitrogen atoms (at positions 1 and 3) and four carbon atoms.
• 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: 317.300 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 317.08 Da
• Monoisotopic Mass: 317.08 Da
• Topological Polar Surface Area: 72.400 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 486.000
• 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