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Record Information
Version3.6
Creation Date2013-07-04 18:54:21 UTC
Update Date2016-02-11 08:11:27 UTC
HMDB IDHMDB60712
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Amino-5,6-dichloro-3,4,-dihydroquinazoline
Description2-Amino-5,6-dichloro-3,4,-dihydroquinazoline is a metabolite of anagrelide. Anagrelide is a drug used for the treatment of essential thrombocytosis (ET; essential thrombocythemia), or overproduction of blood platelets. It also has been used in the treatment of chronic myeloid leukemia. (Wikipedia)
Structure
Thumb
SynonymsNot Available
Chemical FormulaC8H7Cl2N3
Average Molecular Weight216.067
Monoisotopic Molecular Weight215.001702653
IUPAC Name5,6-dichloro-1,2,3,4-tetrahydroquinazolin-2-imine
Traditional Name5,6-dichloro-3,4-dihydro-1H-quinazolin-2-imine
CAS Registry NumberNot Available
SMILES
ClC1=C(Cl)C2=C(NC(=N)NC2)C=C1
InChI Identifier
InChI=1S/C8H7Cl2N3/c9-5-1-2-6-4(7(5)10)3-12-8(11)13-6/h1-2H,3H2,(H3,11,12,13)
InChI KeyInChIKey=VBKOTIVQMCTTAQ-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis 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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassNaphthyridines
Sub ClassQuinazolines
Direct ParentQuinazolinamines
Alternative Parents
Substituents
  • Quinazolinamine
  • Benzenoid
  • Aryl halide
  • Aryl chloride
  • Guanidine
  • Azacycle
  • Carboximidamide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Imine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Drug metabolite
Biofunction
  • Waste products
ApplicationNot Available
Cellular locations
  • Cytoplasm
  • Membrane (predicted from logP)
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.46 mg/mLALOGPS
logP2.55ALOGPS
logP2.18ChemAxon
logS-2.7ALOGPS
pKa (Strongest Basic)9.19ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area47.91 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity65.13 m3·mol-1ChemAxon
Polarizability19.87 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
Biological Properties
Cellular Locations
  • Cytoplasm
  • Membrane (predicted from logP)
Biofluid Locations
  • Blood
  • Urine
Tissue Location
  • Kidney
  • Liver
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot ApplicableNot AvailableNot AvailableNormal
  • Not Applicable
details
UrineExpected but not QuantifiedNot ApplicableNot AvailableNot AvailableNormal
  • Not Applicable
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDDBMET00676
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
NuGOwiki LinkHMDB60712
Metagene LinkHMDB60712
METLIN IDNot Available
PubChem Compound9904281
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available