Nolatrexed - ≥98% , CAS No.147149-76-6

CAS: 147149-76-6 Cat. No.: N1369818 Molecular Weight: 284.34 PubChem CID: 135400184

GRADE & PURITY ≥98%

Specifications

Specifications & Purity

≥98%

Purity

≥98%

Product Properties

• ALogP: 1.5

Names and Identifiers

• Canonical Smiles: CC1=C(C2=C(C=C1)N=C(NC2=O)N)SC3=CC=NC=C3
• IUPAC Name: 2-amino-6-methyl-5-pyridin-4-ylsulfanyl-3H-quinazolin-4-one
• InChIKey: XHWRWCSCBDLOLM-UHFFFAOYSA-N
• INCHI: 1S/C14H12N4OS/c1-8-2-3-10-11(13(19)18-14(15)17-10)12(8)20-9-4-6-16-7-5-9/h2-7H,1H3,(H3,15,17,18,19)
• Isomeric SMILES: CC1=C(C2=C(C=C1)N=C(NC2=O)N)SC3=CC=NC=C3
• Alternate CAS: 147149-76-6
• PubChem CID: 135400184
• MeSH Entry Terms: 3,4-dihydro-2-amino-6-methyl-4-oxo-5-(4-pyridylthio)quinazoline dihydrochloride;AG 337;AG-337;AG337;nolatrexed;nolatrexed dihydrochloride;Thymitaq
• Molecular Weight: 284.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines
        • Level5 Quinazolines
          • Level6 Quinazolinamines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Quinazolines
• Direct Parent: Quinazolinamines
• Alternative Parents: Diarylthioethers Thiophenol ethers Pyrimidones Aminopyrimidines and derivatives Vinylogous thioesters Pyridines and derivatives Vinylogous amides Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - Diarylthioether - Aryl thioether - Thiophenol ether - Aminopyrimidine - Pyrimidone - Pyridine - Pyrimidine - Vinylogous thioester - Benzenoid - Heteroaromatic compound - Vinylogous amide - Thioether - Azacycle - Sulfenyl compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Primary amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.
• 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: 284.340 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 284.073 Da
• Monoisotopic Mass: 284.073 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 408.000
• 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