(E)-3-((sec-butylimino)methyl)-9-methyl-2-(phenylamino)-4H-pyrido[1,2-a]pyrimidin-4-one , CAS No.326007-27-6

CAS: 326007-27-6 Cat. No.: E946448 Molecular Weight: 334.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCC(C)N=CC1=C(N=C2C(=CC=CN2C1=O)C)NC3=CC=CC=C3
• IUPAC Name: 2-anilino-3-(butan-2-yliminomethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one
• InChIKey: LGBHTVHMCNLCHI-UHFFFAOYSA-N
• INCHI: 1S/C20H22N4O/c1-4-15(3)21-13-17-18(22-16-10-6-5-7-11-16)23-19-14(2)9-8-12-24(19)20(17)25/h5-13,15,22H,4H2,1-3H3
• Molecular Weight: 334.400

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: Aniline and substituted anilines Pyrimidones Methylpyridines Aminopyrimidines and derivatives Imidolactams Vinylogous amides Heteroaromatic compounds Shiff bases Lactams Secondary amines Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyridopyrimidine - Aniline or substituted anilines - Aminopyrimidine - Methylpyridine - Pyrimidone - Monocyclic benzene moiety - Pyridine - Imidolactam - Pyrimidine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Lactam - Shiff base - Aldimine - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Secondary amine - Organooxygen compound - Organonitrogen compound - Organic oxide - Imine - Hydrocarbon derivative - Amine - Organic nitrogen compound - Organic oxygen compound - 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: 334.400 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 334.179 Da
• Monoisotopic Mass: 334.179 Da
• Topological Polar Surface Area: 57.100 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 678.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1