4-Quinazolinol, 5,6,7,8-tetrahydro-2-(4-methyl-1-piperazinyl)- , CAS No.33017-94-6

CAS: 33017-94-6 Cat. No.: Q669295 Molecular Weight: 248.32

Synonyms

2-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydroquinazolin-4(3H)-one | 4-Quinazolinol, 5,6,7,8-tetrahydro-2-(4-methyl-1-piperazinyl)- | 2-(4-Methylpiperazin-1-Yl)-3,4,5,6,7,8-Hexahydroquinazolin-4-One | 2-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydroquinazolin

Storage

Room temperature

Specifications

Synonyms

2-(4-methylpiperazin-1-yl)-5, 6, 7, 8-tetrahydroquinazolin-4(3H)-one | 4-Quinazolinol, 5, 6, 7, 8-tetrahydro-2-(4-methyl-1-piperazinyl)- | 2-(4-Methylpiperazin-1-Yl)-3, 4, 5, 6, 7, 8-Hexahydroquinazolin-4-One | 2-(4-methylpiperazin-1-yl)-5, 6, 7, 8-tetrahydroquinazolin

Storage

Room temperature

Product Properties

• ALogP: 0.3

Names and Identifiers

• Canonical Smiles: CN1CCN(CC1)C2=NC3=C(CCCC3)C(=O)N2
• IUPAC Name: 2-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
• InChIKey: SQCWABLHLAOJBR-UHFFFAOYSA-N
• INCHI: 1S/C13H20N4O/c1-16-6-8-17(9-7-16)13-14-11-5-3-2-4-10(11)12(18)15-13/h2-9H2,1H3,(H,14,15,18)
• Isomeric SMILES: CN1CCN(CC1)C2=NC3=C(CCCC3)C(=O)N2
• Molecular Weight: 248.32
• Reaxy-Rn: 10457951
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10457951&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylpiperazines
• Alternative Parents: Quinazolines Dialkylarylamines Pyrimidones N-methylpiperazines Aminopyrimidines and derivatives Vinylogous amides Heteroaromatic compounds Trialkylamines Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - Diazanaphthalene - Quinazoline - Dialkylarylamine - Aminopyrimidine - Pyrimidone - N-methylpiperazine - N-alkylpiperazine - Pyrimidine - Vinylogous amide - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group.
• 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)

TNKS2 Tchem Tankyrase-2 (2 Activities)

Discover Target: TNKS2

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

Chemical and Physical Properties

• Molecular Weight: 248.320 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 248.164 Da
• Monoisotopic Mass: 248.164 Da
• Topological Polar Surface Area: 47.900 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 419.000
• 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