(E)-3-((benzylimino)methyl)-2-((4-methoxyphenyl)amino)-9-methyl-4H-pyrido[1,2-a]pyrimidin-4-one , CAS No.391890-10-1

CAS: 391890-10-1 Cat. No.: E1261609 Peso molecular: 398.5

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=CC=CN2C1=NC(=C(C2=O)C=NCC3=CC=CC=C3)NC4=CC=C(C=C4)OC
• IUPAC Name: 3-(benzyliminomethyl)-2-(4-methoxyanilino)-9-methylpyrido[1,2-a]pyrimidin-4-one
• InChIKey: DZOYBSMNPXWAPV-UHFFFAOYSA-N
• INCHI: 1S/C24H22N4O2/c1-17-7-6-14-28-23(17)27-22(26-19-10-12-20(30-2)13-11-19)21(24(28)29)16-25-15-18-8-4-3-5-9-18/h3-14,16,26H,15H2,1-2H3
• Peso molecular: 398.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyridopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridopyrimidines
• Alternative Parents: Methoxyanilines Anisoles Phenoxy compounds Methoxybenzenes Alkyl aryl ethers Aminopyrimidines and derivatives Pyrimidones Methylpyridines Imidolactams Vinylogous amides Heteroaromatic compounds Shiff bases Lactams Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Secondary amines Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyridopyrimidine - Methoxyaniline - Phenoxy compound - Phenol ether - Anisole - Aniline or substituted anilines - Methoxybenzene - Pyrimidone - Alkyl aryl ether - Aminopyrimidine - Methylpyridine - Imidolactam - Pyrimidine - Pyridine - Benzenoid - Monocyclic benzene moiety - Vinylogous amide - Heteroaromatic compound - Shiff base - Lactam - Aldimine - Ether - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Secondary amine - Imine - Organic nitrogen compound - Hydrocarbon derivative - Amine - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyridopyrimidines. These are compounds containing a pyridopyrimidine, which consists of a pyridine fused to a pyrimidine. Pyridine is 6-membered ring consisting of five carbon atoms and a nitrogen atom. 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

Propiedades químicas y físicas

• Peso molecular: 398.500 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 398.174 Da
• Monoisotopic Mass: 398.174 Da
• Topological Polar Surface Area: 66.300 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 794.000
• 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