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Showing metabocard for 2-Amino-5,6-dichloro-3,4,-dihydroquinazoline (HMDB0060712)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-07-04 18:54:21 UTC
Update Date2019-07-23 07:14:55 UTC
HMDB IDHMDB0060712
Secondary Accession Numbers
  • HMDB60712
Metabolite Identification
Common Name2-Amino-5,6-dichloro-3,4,-dihydroquinazoline
Description2-Amino-5,6-dichloro-3,4,-dihydroquinazoline 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. 2-Amino-5,6-dichloro-3,4,-dihydroquinazoline is a very strong basic compound (based on its pKa). 2-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.
Structure
Data?1563866095
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060712 (2-Amino-5,6-dichloro-3,4,-dihydroquinazoline)


  Mrv0541 07041311542D          

 13 14  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  3  1  0  0  0  0
 12  8  1  0  0  0  0
 13  6  1  0  0  0  0
 13  8  1  0  0  0  0
M  END
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3D MOL for HMDB0060712 (2-Amino-5,6-dichloro-3,4,-dihydroquinazoline)

HMDB0060712
     RDKit          3D
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline
 20 21  0  0  0  0  0  0  0  0999 V2000
    3.4916   -0.8277   -0.0388 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.4111   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0018    0.9701   -0.1726 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6928    1.5135   -0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656    0.5028   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141   -0.8399    0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2012   -1.6972    0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4971   -1.2369    0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7427    0.1110    0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3901    0.7504    0.0646 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6992    0.9815   -0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9174    2.7104   -0.2189 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2081   -1.3564    0.0920 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2362   -0.1231   -0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8603    1.6428   -0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    2.2122    0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4960    2.1455   -1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9870   -2.7519    0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3441   -1.9193    0.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3766   -2.3766    0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
  6 13  1  0
 13  2  1  0
 11  5  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  7 18  1  0
  8 19  1  0
 13 20  1  0
M  END
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3D SDF for HMDB0060712 (2-Amino-5,6-dichloro-3,4,-dihydroquinazoline)


  Mrv0541 07041311542D          

 13 14  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  3  1  0  0  0  0
 12  8  1  0  0  0  0
 13  6  1  0  0  0  0
 13  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060712

> <DATABASE_NAME>
hmdb

> <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_KEY>
VBKOTIVQMCTTAQ-UHFFFAOYSA-N

> <FORMULA>
C8H7Cl2N3

> <MOLECULAR_WEIGHT>
216.067

> <EXACT_MASS>
215.001702653

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.86795236838062

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,6-dichloro-1,2,3,4-tetrahydroquinazolin-2-imine

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
2.1841648826666664

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.187320215411036

> <JCHEM_POLAR_SURFACE_AREA>
47.910000000000004

> <JCHEM_REFRACTIVITY>
65.1306

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,6-dichloro-3,4-dihydro-1H-quinazolin-2-imine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0060712 (2-Amino-5,6-dichloro-3,4,-dihydroquinazoline)

HMDB0060712
     RDKit          3D
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline
 20 21  0  0  0  0  0  0  0  0999 V2000
    3.4916   -0.8277   -0.0388 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.4111   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0018    0.9701   -0.1726 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6928    1.5135   -0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656    0.5028   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141   -0.8399    0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2012   -1.6972    0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4971   -1.2369    0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7427    0.1110    0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3901    0.7504    0.0646 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6992    0.9815   -0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9174    2.7104   -0.2189 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2081   -1.3564    0.0920 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2362   -0.1231   -0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8603    1.6428   -0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    2.2122    0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4960    2.1455   -1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9870   -2.7519    0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3441   -1.9193    0.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3766   -2.3766    0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
  6 13  1  0
 13  2  1  0
 11  5  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  7 18  1  0
  8 19  1  0
 13 20  1  0
M  END
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PDB for HMDB0060712 (2-Amino-5,6-dichloro-3,4,-dihydroquinazoline)

HEADER    PROTEIN                                 04-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-13         0                                  
HETATM    1  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    9 Cl   UNK     0       0.000   0.000   0.000  0.00  0.00          Cl+0
HETATM   10 Cl   UNK     0       2.667   1.540   0.000  0.00  0.00          Cl+0
HETATM   11  N   UNK     0       8.002  -3.080   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       6.668  -0.770   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       5.335  -3.080   0.000  0.00  0.00           N+0
CONECT    1    2    5                                                       
CONECT    2    1    6                                                       
CONECT    3    4   12                                                       
CONECT    4    3    6    7                                                  
CONECT    5    1    7    9                                                  
CONECT    6    2    4   13                                                  
CONECT    7    4    5   10                                                  
CONECT    8   11   12   13                                                  
CONECT    9    5                                                            
CONECT   10    7                                                            
CONECT   11    8                                                            
CONECT   12    3    8                                                       
CONECT   13    6    8                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
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3D PDB for HMDB0060712 (2-Amino-5,6-dichloro-3,4,-dihydroquinazoline)

COMPND    HMDB0060712
HETATM    1  N1  UNL     1       3.492  -0.828  -0.039  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.254  -0.411  -0.040  1.00  0.00           C  
HETATM    3  N2  UNL     1       2.002   0.970  -0.173  1.00  0.00           N  
HETATM    4  C2  UNL     1       0.693   1.514  -0.184  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.366   0.503  -0.045  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.114  -0.840   0.084  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.201  -1.697   0.208  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.497  -1.237   0.204  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.743   0.111   0.075  1.00  0.00           C  
HETATM   10 CL1  UNL     1      -4.390   0.750   0.065  1.00  0.00          CL  
HETATM   11  C8  UNL     1      -1.699   0.981  -0.049  1.00  0.00           C  
HETATM   12 CL2  UNL     1      -1.917   2.710  -0.219  1.00  0.00          CL  
HETATM   13  N3  UNL     1       1.208  -1.356   0.092  1.00  0.00           N  
HETATM   14  H1  UNL     1       4.236  -0.123  -0.136  1.00  0.00           H  
HETATM   15  H2  UNL     1       2.860   1.643  -0.270  1.00  0.00           H  
HETATM   16  H3  UNL     1       0.641   2.212   0.724  1.00  0.00           H  
HETATM   17  H4  UNL     1       0.496   2.146  -1.097  1.00  0.00           H  
HETATM   18  H5  UNL     1      -0.987  -2.752   0.308  1.00  0.00           H  
HETATM   19  H6  UNL     1      -3.344  -1.919   0.302  1.00  0.00           H  
HETATM   20  H7  UNL     1       1.377  -2.377   0.191  1.00  0.00           H  
CONECT    1    2    2   14
CONECT    2    3   13
CONECT    3    4   15
CONECT    4    5   16   17
CONECT    5    6    6   11
CONECT    6    7   13
CONECT    7    8    8   18
CONECT    8    9   19
CONECT    9   10   11   11
CONECT   11   12
CONECT   13   20
END
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SMILES for HMDB0060712 (2-Amino-5,6-dichloro-3,4,-dihydroquinazoline)

ClC1=C(Cl)C2=C(NC(=N)NC2)C=C1
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INCHI for HMDB0060712 (2-Amino-5,6-dichloro-3,4,-dihydroquinazoline)

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)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Amino-5,6-dichloro-3,4-dihydroquinazolineHMDB
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 KeyVBKOTIVQMCTTAQ-UHFFFAOYSA-N
Chemical Taxonomy
Description 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
ClassDiazanaphthalenes
Sub ClassBenzodiazines
Direct ParentQuinazolinamines
Alternative Parents
Substituents
  • Quinazolinamine
  • Aryl chloride
  • Aryl halide
  • Benzenoid
  • Guanidine
  • Azacycle
  • Carboximidamide
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.46 g/LALOGPS
logP2.55ALOGPS
logP2.18ChemAxon
logS-2.7ALOGPS
pKa (Strongest Basic)9.19ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area47.91 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity65.13 m³·mol⁻¹ChemAxon
Polarizability19.87 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+142.91430932474
DeepCCS[M-H]-140.54730932474
DeepCCS[M-2H]-175.32930932474
DeepCCS[M+Na]+150.11730932474
AllCCS[M+H]+142.432859911
AllCCS[M+H-H2O]+138.232859911
AllCCS[M+NH4]+146.332859911
AllCCS[M+Na]+147.532859911
AllCCS[M-H]-138.532859911
AllCCS[M+Na-2H]-138.932859911
AllCCS[M+HCOO]-139.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Amino-5,6-dichloro-3,4,-dihydroquinazolineClC1=C(Cl)C2=C(NC(=N)NC2)C=C13924.7Standard polar33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazolineClC1=C(Cl)C2=C(NC(=N)NC2)C=C11905.1Standard non polar33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazolineClC1=C(Cl)C2=C(NC(=N)NC2)C=C12295.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,1TMS,isomer #1C[Si](C)(C)N1C(=N)NCC2=C1C=CC(Cl)=C2Cl2168.2Semi standard non polar33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,1TMS,isomer #1C[Si](C)(C)N1C(=N)NCC2=C1C=CC(Cl)=C2Cl2077.5Standard non polar33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,1TMS,isomer #1C[Si](C)(C)N1C(=N)NCC2=C1C=CC(Cl)=C2Cl3692.5Standard polar33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,1TMS,isomer #2C[Si](C)(C)N=C1NCC2=C(C=CC(Cl)=C2Cl)N12159.2Semi standard non polar33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,1TMS,isomer #2C[Si](C)(C)N=C1NCC2=C(C=CC(Cl)=C2Cl)N12064.6Standard non polar33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,1TMS,isomer #2C[Si](C)(C)N=C1NCC2=C(C=CC(Cl)=C2Cl)N13739.6Standard polar33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,1TMS,isomer #3C[Si](C)(C)N1CC2=C(C=CC(Cl)=C2Cl)NC1=N2229.5Semi standard non polar33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,1TMS,isomer #3C[Si](C)(C)N1CC2=C(C=CC(Cl)=C2Cl)NC1=N2111.0Standard non polar33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,1TMS,isomer #3C[Si](C)(C)N1CC2=C(C=CC(Cl)=C2Cl)NC1=N3695.7Standard polar33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,2TMS,isomer #1C[Si](C)(C)N=C1NCC2=C(C=CC(Cl)=C2Cl)N1[Si](C)(C)C2035.3Semi standard non polar33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,2TMS,isomer #1C[Si](C)(C)N=C1NCC2=C(C=CC(Cl)=C2Cl)N1[Si](C)(C)C2167.7Standard non polar33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,2TMS,isomer #1C[Si](C)(C)N=C1NCC2=C(C=CC(Cl)=C2Cl)N1[Si](C)(C)C3342.9Standard polar33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,2TMS,isomer #2C[Si](C)(C)N1CC2=C(C=CC(Cl)=C2Cl)N([Si](C)(C)C)C1=N2130.8Semi standard non polar33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,2TMS,isomer #2C[Si](C)(C)N1CC2=C(C=CC(Cl)=C2Cl)N([Si](C)(C)C)C1=N2204.0Standard non polar33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,2TMS,isomer #2C[Si](C)(C)N1CC2=C(C=CC(Cl)=C2Cl)N([Si](C)(C)C)C1=N3120.4Standard polar33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,2TMS,isomer #3C[Si](C)(C)N=C1NC2=CC=C(Cl)C(Cl)=C2CN1[Si](C)(C)C2106.7Semi standard non polar33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,2TMS,isomer #3C[Si](C)(C)N=C1NC2=CC=C(Cl)C(Cl)=C2CN1[Si](C)(C)C2223.0Standard non polar33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,2TMS,isomer #3C[Si](C)(C)N=C1NC2=CC=C(Cl)C(Cl)=C2CN1[Si](C)(C)C3500.5Standard polar33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,3TMS,isomer #1C[Si](C)(C)N=C1N([Si](C)(C)C)CC2=C(C=CC(Cl)=C2Cl)N1[Si](C)(C)C2063.5Semi standard non polar33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,3TMS,isomer #1C[Si](C)(C)N=C1N([Si](C)(C)C)CC2=C(C=CC(Cl)=C2Cl)N1[Si](C)(C)C2201.3Standard non polar33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,3TMS,isomer #1C[Si](C)(C)N=C1N([Si](C)(C)C)CC2=C(C=CC(Cl)=C2Cl)N1[Si](C)(C)C2756.4Standard polar33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C(=N)NCC2=C1C=CC(Cl)=C2Cl2422.9Semi standard non polar33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C(=N)NCC2=C1C=CC(Cl)=C2Cl2308.1Standard non polar33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C(=N)NCC2=C1C=CC(Cl)=C2Cl3664.0Standard polar33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1NCC2=C(C=CC(Cl)=C2Cl)N12389.3Semi standard non polar33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1NCC2=C(C=CC(Cl)=C2Cl)N12307.3Standard non polar33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1NCC2=C(C=CC(Cl)=C2Cl)N13708.0Standard polar33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1CC2=C(C=CC(Cl)=C2Cl)NC1=N2432.7Semi standard non polar33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1CC2=C(C=CC(Cl)=C2Cl)NC1=N2313.0Standard non polar33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1CC2=C(C=CC(Cl)=C2Cl)NC1=N3764.9Standard polar33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1NCC2=C(C=CC(Cl)=C2Cl)N1[Si](C)(C)C(C)(C)C2514.9Semi standard non polar33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1NCC2=C(C=CC(Cl)=C2Cl)N1[Si](C)(C)C(C)(C)C2651.0Standard non polar33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1NCC2=C(C=CC(Cl)=C2Cl)N1[Si](C)(C)C(C)(C)C3281.9Standard polar33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1CC2=C(C=CC(Cl)=C2Cl)N([Si](C)(C)C(C)(C)C)C1=N2520.6Semi standard non polar33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1CC2=C(C=CC(Cl)=C2Cl)N([Si](C)(C)C(C)(C)C)C1=N2681.5Standard non polar33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1CC2=C(C=CC(Cl)=C2Cl)N([Si](C)(C)C(C)(C)C)C1=N3120.8Standard polar33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C1NC2=CC=C(Cl)C(Cl)=C2CN1[Si](C)(C)C(C)(C)C2543.3Semi standard non polar33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C1NC2=CC=C(Cl)C(Cl)=C2CN1[Si](C)(C)C(C)(C)C2667.8Standard non polar33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C1NC2=CC=C(Cl)C(Cl)=C2CN1[Si](C)(C)C(C)(C)C3491.1Standard polar33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N([Si](C)(C)C(C)(C)C)CC2=C(C=CC(Cl)=C2Cl)N1[Si](C)(C)C(C)(C)C2713.5Semi standard non polar33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N([Si](C)(C)C(C)(C)C)CC2=C(C=CC(Cl)=C2Cl)N1[Si](C)(C)C(C)(C)C2903.9Standard non polar33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N([Si](C)(C)C(C)(C)C)CC2=C(C=CC(Cl)=C2Cl)N1[Si](C)(C)C(C)(C)C2906.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-5,6-dichloro-3,4,-dihydroquinazoline GC-MS (Non-derivatized) - 70eV, Positivesplash10-01bi-1910000000-15f335e8067ba5e182322017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-5,6-dichloro-3,4,-dihydroquinazoline GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-5,6-dichloro-3,4,-dihydroquinazoline 10V, Positive-QTOFsplash10-014i-0090000000-542b22fe2af3799947e32017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-5,6-dichloro-3,4,-dihydroquinazoline 20V, Positive-QTOFsplash10-00di-0930000000-a584acd94d53825eb36f2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-5,6-dichloro-3,4,-dihydroquinazoline 40V, Positive-QTOFsplash10-0002-1900000000-1c2a25680830c8ea46322017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-5,6-dichloro-3,4,-dihydroquinazoline 10V, Negative-QTOFsplash10-03di-0290000000-ddea78bf7147dbd8245e2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-5,6-dichloro-3,4,-dihydroquinazoline 20V, Negative-QTOFsplash10-01ox-9150000000-64ccbedb922d8aae745f2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-5,6-dichloro-3,4,-dihydroquinazoline 40V, Negative-QTOFsplash10-0006-9100000000-bd73d59e277fb6b087c12017-10-06Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Membrane (predicted from logP)
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9904281
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available