4,6,8-trimethyl-N-(4,4,6-trimethyl-1,4-dihydropyrimidin-2-yl)quinazolin-2-amine , CAS No.314039-40-2

CAS: 314039-40-2 Cat. No.: T668504 Molecular Weight: 309.4

Synonyms

4,6,8-trimethyl-N-(4,4,6-trimethyl-1,4-dihydropyrimidin-2-yl)quinazolin-2-amine | 4,6,8-trimethyl-N-(4,6,6-trimethyl-1,6-dihydropyrimidin-2-yl)quinazolin-2-amine | TimTec1_006551 | MLS000766009 | BDBM196138 | HMS1552J17 | HMS2694C15 | DNDI1395216 | STK095

Storage

Room temperature

Specifications

Synonyms

4, 6, 8-trimethyl-N-(4, 4, 6-trimethyl-1, 4-dihydropyrimidin-2-yl)quinazolin-2-amine | 4, 6, 8-trimethyl-N-(4, 6, 6-trimethyl-1, 6-dihydropyrimidin-2-yl)quinazolin-2-amine | TimTec1_006551 | MLS000766009 | BDBM196138 | HMS1552J17 | HMS2694C15 | DNDI1395216 | STK095

Storage

Room temperature

Product Properties

• ALogP: 3.1

Names and Identifiers

• Canonical Smiles: CC1=CC(=C2C(=C1)C(=NC(=N2)NC3=NC(C=C(N3)C)(C)C)C)C
• IUPAC Name: 4,6,8-trimethyl-N-(4,4,6-trimethyl-1H-pyrimidin-2-yl)quinazolin-2-amine
• InChIKey: NXZXRPKKYIPBNO-UHFFFAOYSA-N
• INCHI: 1S/C18H23N5/c1-10-7-11(2)15-14(8-10)13(4)20-16(21-15)22-17-19-12(3)9-18(5,6)23-17/h7-9H,1-6H3,(H2,19,20,21,22,23)
• Isomeric SMILES: CC1=CC(=C2C(=C1)C(=NC(=N2)NC3=NC(C=C(N3)C)(C)C)C)C
• Molecular Weight: 309.4
• Reaxy-Rn: 19528632
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19528632&ln=

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: Aminopyrimidines and derivatives Hydropyrimidines Benzenoids Heteroaromatic compounds Guanidines Propargyl-type 1,3-dipolar organic compounds Carboximidamides Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - Aminopyrimidine - Hydropyrimidine - Pyrimidine - Benzenoid - Heteroaromatic compound - Guanidine - Propargyl-type 1,3-dipolar organic compound - Azacycle - Carboximidamide - Organic 1,3-dipolar compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organopnictogen 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

Associated Targets(Human)

STAT3 Tchem Signal transducer and activator of transcription 3 (1 Activities)

Discover Target: STAT3

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Chemical and Physical Properties

• Molecular Weight: 309.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 309.195 Da
• Monoisotopic Mass: 309.195 Da
• Topological Polar Surface Area: 62.200 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 510.000
• 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