7-Benzyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3h)-one - ≥95% , CAS No.62458-96-2

CAS: 62458-96-2 Cat. No.: B185628 Molecular Weight: 241.29

GRADE & PURITY ≥95%

Synonyms

PB43180 | 7-Benzyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(1H)-one | 7-Benzyl-4-hydroxy-5,6,7,8-tetrahydro-1,3,7-triazanaphthalene | 7-benzyl-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

Storage

Protected from light,Room temperature

Shipped In

Normal

Specifications

Synonyms

PB43180 | 7-Benzyl-5, 6, 7, 8-tetrahydropyrido[3, 4-d]pyrimidin-4(1H)-one | 7-Benzyl-4-hydroxy-5, 6, 7, 8-tetrahydro-1, 3, 7-triazanaphthalene | 7-benzyl-1, 5, 6, 8-tetrahydropyrido[3, 4-d]pyrimidin-4-one

Specifications & Purity

≥95%

Storage

Protected from light, Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CN(CC2=C1C(=O)NC=N2)CC3=CC=CC=C3
• IUPAC Name: 7-benzyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
• InChIKey: NBOPLUXBZUJFHI-UHFFFAOYSA-N
• INCHI: 1S/C14H15N3O/c18-14-12-6-7-17(9-13(12)15-10-16-14)8-11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H,15,16,18)
• Isomeric SMILES: C1CN(CC2=C1C(=O)NC=N2)CC3=CC=CC=C3
• Molecular Weight: 241.29
• Reaxy-Rn: 11210832
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11210832&ln=

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: Phenylmethylamines Benzylamines Pyrimidones Aralkylamines Vinylogous amides Heteroaromatic compounds Trialkylamines Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyridopyrimidine - Benzylamine - Phenylmethylamine - Aralkylamine - Pyrimidone - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Tertiary aliphatic amine - Tertiary amine - Azacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - 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: 241.290 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 241.122 Da
• Monoisotopic Mass: 241.122 Da
• Topological Polar Surface Area: 44.700 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 394.000
• 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