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Record Information
Version3.6
Creation Date2013-07-04 18:55:15 UTC
Update Date2016-02-11 08:11:46 UTC
HMDB IDHMDB60724
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,4-Diamino-6,7-dimethoxyquinazoline
Description2,4-Diamino-6,7-dimethoxyquinazoline is a metabolite of prazosin. Prazosin, trade names Minipress, Vasoflex, Pressin and Hypovase, is a sympatholytic drug used to treat high blood pressure and anxiety, PTSD, and panic disorder. It is an alpha-adrenergic blocker. Specifically, prazosin is selective for the alpha-1 receptors on vascular smooth muscle. These receptors are responsible for the vasoconstrictive action of norepinephrine, which would normally raise blood pressure and cause increase in anxiety and panic. (Wikipedia)
Structure
Thumb
SynonymsNot Available
Chemical FormulaC10H12N4O2
Average Molecular Weight220.2279
Monoisotopic Molecular Weight220.096025648
IUPAC Name6,7-dimethoxy-1,2,3,4-tetrahydroquinazoline-2,4-diimine
Traditional Name6,7-dimethoxy-1,3-dihydroquinazoline-2,4-diimine
CAS Registry NumberNot Available
SMILES
COC1=C(OC)C=C2C(=N)NC(=N)NC2=C1
InChI Identifier
InChI=1S/C10H12N4O2/c1-15-7-3-5-6(4-8(7)16-2)13-10(12)14-9(5)11/h3-4H,1-2H3,(H4,11,12,13,14)
InChI KeyInChIKey=ZCIPYVXKMWNKLZ-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
  • Anisole
  • Aminopyrimidine
  • Alkyl aryl ether
  • Imidolactam
  • Benzenoid
  • Pyrimidine
  • Heteroaromatic compound
  • Azacycle
  • Ether
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • 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
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 Solubility0.1 mg/mLALOGPS
logP0.79ALOGPS
logP0.57ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)11.54ChemAxon
pKa (Strongest Basic)9.03ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area90.22 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity81.65 m3·mol-1ChemAxon
Polarizability22.2 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
Biological Properties
Cellular Locations
  • Cytoplasm
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 IDDBMET00691
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 LinkHMDB60724
Metagene LinkHMDB60724
METLIN IDNot Available
PubChem Compound4122435
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available