(E)-3-((benzylimino)methyl)-2-((2-hydroxyethyl)amino)-9-methyl-4H-pyrido[1,2-a]pyrimidin-4-one , CAS No.1164552-60-6

CAS: 1164552-60-6 Cat. No.: E1230066 Molecular Weight: 336.4

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC=CN2C1=NC(=C(C2=O)C=NCC3=CC=CC=C3)NCCO
• IUPAC Name: 3-(benzyliminomethyl)-2-(2-hydroxyethylamino)-9-methylpyrido[1,2-a]pyrimidin-4-one
• InChIKey: YTZVJLOUVPFWTQ-UHFFFAOYSA-N
• INCHI: 1S/C19H20N4O2/c1-14-6-5-10-23-18(14)22-17(21-9-11-24)16(19(23)25)13-20-12-15-7-3-2-4-8-15/h2-8,10,13,21,24H,9,11-12H2,1H3
• Molecular Weight: 336.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridopyrimidines
• Alternative Parents: Aminopyrimidines and derivatives Secondary alkylarylamines Pyrimidones Methylpyridines Benzene and substituted derivatives Imidolactams Vinylogous amides Heteroaromatic compounds Lactams Shiff bases Propargyl-type 1,3-dipolar organic compounds Alkanolamines Azacyclic compounds Primary alcohols Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyridopyrimidine - Aminopyrimidine - Methylpyridine - Pyrimidone - Secondary aliphatic/aromatic amine - Monocyclic benzene moiety - Pyridine - Pyrimidine - Imidolactam - Benzenoid - Heteroaromatic compound - Vinylogous amide - Lactam - Shiff base - Secondary amine - Organic 1,3-dipolar compound - Azacycle - Propargyl-type 1,3-dipolar organic compound - Aldimine - Alkanolamine - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organonitrogen compound - Alcohol - Imine - Organic oxygen compound - Organic nitrogen compound - Amine - Organopnictogen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 336.400 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 336.159 Da
• Monoisotopic Mass: 336.159 Da
• Topological Polar Surface Area: 77.300 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 667.000
• 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