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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-04 18:55:15 UTC

Update Date

2019-07-23 07:14:56 UTC

HMDB ID

HMDB0060724

Secondary Accession Numbers

HMDB60724

Metabolite Identification

Common Name

2,4-Diamino-6,7-dimethoxyquinazoline

Description

2,4-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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0060724
     RDKit          3D
2,4-Diamino-6,7-dimethoxyquinazoline
 28 29  0  0  0  0  0  0  0  0999 V2000
   -3.1460   -2.3927    0.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8533   -1.0762    0.4155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6051   -0.5413    0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4784   -1.3070    0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7956   -0.7522    0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8996   -1.5223    0.5236 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1463   -1.0345    0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1971   -1.7586    0.5814 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2954    0.2716    0.0470 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2335    1.0670   -0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3461    2.3160   -0.4911 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9614    0.5709   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1675    1.3374   -0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4244    0.7784   -0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5486    1.5567   -0.2805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4738    2.9236   -0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1347   -2.7340    0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3984   -3.0595    0.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0218   -2.6116    1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -2.3545    0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7764   -2.5235    0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0396   -2.7557    0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2770    0.6629   -0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2986    2.7312   -0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0265    2.3767   -0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5104    3.3215   -0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8797    3.5108    0.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455    2.9989   -1.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  7  9  1  0
  9 10  1  0
 10 11  2  3
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14  3  1  0
 12  5  2  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  6 21  1  0
  8 22  1  0
  9 23  1  0
 11 24  1  0
 13 25  1  0
 16 26  1  0
 16 27  1  0
 16 28  1  0
M  END


  Mrv0541 07041311552D          

 16 17  0  0  0  0            999 V2000
   -2.1434   -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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    0.7145   -1.2375    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
   -0.7145   -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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 13  6  1  0  0  0  0
 13 10  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15  1  1  0  0  0  0
 15  7  1  0  0  0  0
 16  2  1  0  0  0  0
 16  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060724

> <DATABASE_NAME>
hmdb

> <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_KEY>
ZCIPYVXKMWNKLZ-UHFFFAOYSA-N

> <FORMULA>
C10H12N4O2

> <MOLECULAR_WEIGHT>
220.2279

> <EXACT_MASS>
220.096025648

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
22.200599914753006

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,7-dimethoxy-1,2,3,4-tetrahydroquinazoline-2,4-diimine

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
0.568028073

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.540367358293516

> <JCHEM_PKA_STRONGEST_BASIC>
9.03171835723062

> <JCHEM_POLAR_SURFACE_AREA>
90.22000000000001

> <JCHEM_REFRACTIVITY>
81.6465

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,7-dimethoxy-1,3-dihydroquinazoline-2,4-diimine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060724
     RDKit          3D
2,4-Diamino-6,7-dimethoxyquinazoline
 28 29  0  0  0  0  0  0  0  0999 V2000
   -3.1460   -2.3927    0.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8533   -1.0762    0.4155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6051   -0.5413    0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4784   -1.3070    0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7956   -0.7522    0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8996   -1.5223    0.5236 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1463   -1.0345    0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1971   -1.7586    0.5814 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2954    0.2716    0.0470 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2335    1.0670   -0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3461    2.3160   -0.4911 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9614    0.5709   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1675    1.3374   -0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4244    0.7784   -0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5486    1.5567   -0.2805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4738    2.9236   -0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1347   -2.7340    0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3984   -3.0595    0.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0218   -2.6116    1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -2.3545    0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7764   -2.5235    0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0396   -2.7557    0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2770    0.6629   -0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2986    2.7312   -0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0265    2.3767   -0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5104    3.3215   -0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8797    3.5108    0.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455    2.9989   -1.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  7  9  1  0
  9 10  1  0
 10 11  2  3
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14  3  1  0
 12  5  2  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  6 21  1  0
  8 22  1  0
  9 23  1  0
 11 24  1  0
 13 25  1  0
 16 26  1  0
 16 27  1  0
 16 28  1  0
M  END

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      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -3.080   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       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       5.335  -3.080   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2   16                                                            
CONECT    3    5    7                                                       
CONECT    4    6    8                                                       
CONECT    5    3    6    9                                                  
CONECT    6    4    5   13                                                  
CONECT    7    3    8   15                                                  
CONECT    8    4    7   16                                                  
CONECT    9    5   11   14                                                  
CONECT   10   12   13   14                                                  
CONECT   11    9                                                            
CONECT   12   10                                                            
CONECT   13    6   10                                                       
CONECT   14    9   10                                                       
CONECT   15    1    7                                                       
CONECT   16    2    8                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0060724
HETATM    1  C1  UNL     1      -3.146  -2.393   0.764  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.853  -1.076   0.416  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.605  -0.541   0.272  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.478  -1.307   0.472  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.796  -0.752   0.322  1.00  0.00           C  
HETATM    6  N1  UNL     1       1.900  -1.522   0.524  1.00  0.00           N  
HETATM    7  C5  UNL     1       3.146  -1.035   0.392  1.00  0.00           C  
HETATM    8  N2  UNL     1       4.197  -1.759   0.581  1.00  0.00           N  
HETATM    9  N3  UNL     1       3.295   0.272   0.047  1.00  0.00           N  
HETATM   10  C6  UNL     1       2.233   1.067  -0.161  1.00  0.00           C  
HETATM   11  N4  UNL     1       2.346   2.316  -0.491  1.00  0.00           N  
HETATM   12  C7  UNL     1       0.961   0.571  -0.027  1.00  0.00           C  
HETATM   13  C8  UNL     1      -0.167   1.337  -0.227  1.00  0.00           C  
HETATM   14  C9  UNL     1      -1.424   0.778  -0.077  1.00  0.00           C  
HETATM   15  O2  UNL     1      -2.549   1.557  -0.281  1.00  0.00           O  
HETATM   16  C10 UNL     1      -2.474   2.924  -0.642  1.00  0.00           C  
HETATM   17  H1  UNL     1      -4.135  -2.734   0.376  1.00  0.00           H  
HETATM   18  H2  UNL     1      -2.398  -3.060   0.243  1.00  0.00           H  
HETATM   19  H3  UNL     1      -3.022  -2.612   1.849  1.00  0.00           H  
HETATM   20  H4  UNL     1      -0.553  -2.354   0.748  1.00  0.00           H  
HETATM   21  H5  UNL     1       1.776  -2.523   0.788  1.00  0.00           H  
HETATM   22  H6  UNL     1       4.040  -2.756   0.845  1.00  0.00           H  
HETATM   23  H7  UNL     1       4.277   0.663  -0.058  1.00  0.00           H  
HETATM   24  H8  UNL     1       3.299   2.731  -0.603  1.00  0.00           H  
HETATM   25  H9  UNL     1      -0.026   2.377  -0.502  1.00  0.00           H  
HETATM   26  H10 UNL     1      -3.510   3.321  -0.587  1.00  0.00           H  
HETATM   27  H11 UNL     1      -1.880   3.511   0.098  1.00  0.00           H  
HETATM   28  H12 UNL     1      -2.045   2.999  -1.661  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3
CONECT    3    4    4   14
CONECT    4    5   20
CONECT    5    6   12   12
CONECT    6    7   21
CONECT    7    8    8    9
CONECT    8   22
CONECT    9   10   23
CONECT   10   11   11   12
CONECT   11   24
CONECT   12   13
CONECT   13   14   14   25
CONECT   14   15
CONECT   15   16
CONECT   16   26   27   28
END

HMDB0060724
     RDKit          3D
2,4-Diamino-6,7-dimethoxyquinazoline
 28 29  0  0  0  0  0  0  0  0999 V2000
   -3.1460   -2.3927    0.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8533   -1.0762    0.4155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6051   -0.5413    0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4784   -1.3070    0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7956   -0.7522    0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8996   -1.5223    0.5236 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1463   -1.0345    0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1971   -1.7586    0.5814 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2954    0.2716    0.0470 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2335    1.0670   -0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3461    2.3160   -0.4911 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9614    0.5709   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1675    1.3374   -0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4244    0.7784   -0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5486    1.5567   -0.2805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4738    2.9236   -0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1347   -2.7340    0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3984   -3.0595    0.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0218   -2.6116    1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -2.3545    0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7764   -2.5235    0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0396   -2.7557    0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2770    0.6629   -0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2986    2.7312   -0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0265    2.3767   -0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5104    3.3215   -0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8797    3.5108    0.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455    2.9989   -1.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  7  9  1  0
  9 10  1  0
 10 11  2  3
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14  3  1  0
 12  5  2  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  6 21  1  0
  8 22  1  0
  9 23  1  0
 11 24  1  0
 13 25  1  0
 16 26  1  0
 16 27  1  0
 16 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₀H₁₂N₄O₂

Average Molecular Weight

220.2279

Monoisotopic Molecular Weight

220.096025648

IUPAC Name

6,7-dimethoxy-1,2,3,4-tetrahydroquinazoline-2,4-diimine

Traditional Name

6,7-dimethoxy-1,3-dihydroquinazoline-2,4-diimine

CAS Registry Number

Not 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 Key

ZCIPYVXKMWNKLZ-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Quinazolinamines

Alternative Parents

Substituents

Quinazolinamine
Anisole
Alkyl aryl ether
Aminopyrimidine
Pyrimidine
Imidolactam
Benzenoid
Heteroaromatic compound
Ether
Azacycle
Primary amine
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Hydrocarbon derivative
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Kidney (HMDB: HMDB0060724)
Liver (HMDB: HMDB0060724)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060724)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060724)

Cellular substructure

Cytoplasm (HMDB: HMDB0060724)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.1 g/L	ALOGPS
logP	0.79	ALOGPS
logP	0.57	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	11.54	ChemAxon
pKa (Strongest Basic)	9.03	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	90.22 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	81.65 m³·mol⁻¹	ChemAxon
Polarizability	22.2 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	151.85	31661259
DarkChem	[M-H]-	153.761	31661259
DeepCCS	[M+H]+	155.684	30932474
DeepCCS	[M-H]-	153.326	30932474
DeepCCS	[M-2H]-	186.389	30932474
DeepCCS	[M+Na]+	161.778	30932474
AllCCS	[M+H]+	147.6	32859911
AllCCS	[M+H-H2O]+	143.6	32859911
AllCCS	[M+NH4]+	151.4	32859911
AllCCS	[M+Na]+	152.5	32859911
AllCCS	[M-H]-	149.8	32859911
AllCCS	[M+Na-2H]-	149.8	32859911
AllCCS	[M+HCOO]-	149.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,4-Diamino-6,7-dimethoxyquinazoline	COC1=C(OC)C=C2C(=N)NC(=N)NC2=C1	3729.8	Standard polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline	COC1=C(OC)C=C2C(=N)NC(=N)NC2=C1	2330.5	Standard non polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline	COC1=C(OC)C=C2C(=N)NC(=N)NC2=C1	2601.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,4-Diamino-6,7-dimethoxyquinazoline,1TMS,isomer #1	COC1=CC2=C(C=C1OC)C(=N[Si](C)(C)C)[NH]C(=N)[NH]2	2268.7	Semi standard non polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,1TMS,isomer #1	COC1=CC2=C(C=C1OC)C(=N[Si](C)(C)C)[NH]C(=N)[NH]2	2350.8	Standard non polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,1TMS,isomer #1	COC1=CC2=C(C=C1OC)C(=N[Si](C)(C)C)[NH]C(=N)[NH]2	3699.9	Standard polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,1TMS,isomer #2	COC1=CC2=C(C=C1OC)C(=N)N([Si](C)(C)C)C(=N)[NH]2	2336.7	Semi standard non polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,1TMS,isomer #2	COC1=CC2=C(C=C1OC)C(=N)N([Si](C)(C)C)C(=N)[NH]2	2320.5	Standard non polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,1TMS,isomer #2	COC1=CC2=C(C=C1OC)C(=N)N([Si](C)(C)C)C(=N)[NH]2	3812.7	Standard polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,1TMS,isomer #3	COC1=CC2=C(C=C1OC)C(=N)[NH]C(=N[Si](C)(C)C)[NH]2	2280.7	Semi standard non polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,1TMS,isomer #3	COC1=CC2=C(C=C1OC)C(=N)[NH]C(=N[Si](C)(C)C)[NH]2	2371.1	Standard non polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,1TMS,isomer #3	COC1=CC2=C(C=C1OC)C(=N)[NH]C(=N[Si](C)(C)C)[NH]2	3689.5	Standard polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,1TMS,isomer #4	COC1=CC2=C(C=C1OC)N([Si](C)(C)C)C(=N)[NH]C2=N	2344.0	Semi standard non polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,1TMS,isomer #4	COC1=CC2=C(C=C1OC)N([Si](C)(C)C)C(=N)[NH]C2=N	2349.3	Standard non polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,1TMS,isomer #4	COC1=CC2=C(C=C1OC)N([Si](C)(C)C)C(=N)[NH]C2=N	3723.8	Standard polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,2TMS,isomer #1	COC1=CC2=C(C=C1OC)N([Si](C)(C)C)C(=N)[NH]C2=N[Si](C)(C)C	2174.2	Semi standard non polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,2TMS,isomer #1	COC1=CC2=C(C=C1OC)N([Si](C)(C)C)C(=N)[NH]C2=N[Si](C)(C)C	2432.2	Standard non polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,2TMS,isomer #1	COC1=CC2=C(C=C1OC)N([Si](C)(C)C)C(=N)[NH]C2=N[Si](C)(C)C	3426.5	Standard polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,2TMS,isomer #2	COC1=CC2=C(C=C1OC)C(=N[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)[NH]2	2129.9	Semi standard non polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,2TMS,isomer #2	COC1=CC2=C(C=C1OC)C(=N[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)[NH]2	2438.2	Standard non polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,2TMS,isomer #2	COC1=CC2=C(C=C1OC)C(=N[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)[NH]2	3441.8	Standard polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,2TMS,isomer #3	COC1=CC2=C(C=C1OC)C(=N[Si](C)(C)C)N([Si](C)(C)C)C(=N)[NH]2	2196.6	Semi standard non polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,2TMS,isomer #3	COC1=CC2=C(C=C1OC)C(=N[Si](C)(C)C)N([Si](C)(C)C)C(=N)[NH]2	2402.2	Standard non polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,2TMS,isomer #3	COC1=CC2=C(C=C1OC)C(=N[Si](C)(C)C)N([Si](C)(C)C)C(=N)[NH]2	3446.7	Standard polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,2TMS,isomer #4	COC1=CC2=C(C=C1OC)N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=N	2389.8	Semi standard non polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,2TMS,isomer #4	COC1=CC2=C(C=C1OC)N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=N	2408.4	Standard non polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,2TMS,isomer #4	COC1=CC2=C(C=C1OC)N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=N	3453.0	Standard polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,2TMS,isomer #5	COC1=CC2=C(C=C1OC)C(=N)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]2	2242.6	Semi standard non polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,2TMS,isomer #5	COC1=CC2=C(C=C1OC)C(=N)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]2	2368.3	Standard non polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,2TMS,isomer #5	COC1=CC2=C(C=C1OC)C(=N)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]2	3454.4	Standard polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,2TMS,isomer #6	COC1=CC2=C(C=C1OC)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=N	2265.0	Semi standard non polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,2TMS,isomer #6	COC1=CC2=C(C=C1OC)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=N	2378.2	Standard non polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,2TMS,isomer #6	COC1=CC2=C(C=C1OC)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=N	3383.7	Standard polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,3TMS,isomer #1	COC1=CC2=C(C=C1OC)N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=N[Si](C)(C)C	2242.3	Semi standard non polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,3TMS,isomer #1	COC1=CC2=C(C=C1OC)N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=N[Si](C)(C)C	2503.1	Standard non polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,3TMS,isomer #1	COC1=CC2=C(C=C1OC)N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=N[Si](C)(C)C	3186.7	Standard polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,3TMS,isomer #2	COC1=CC2=C(C=C1OC)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=N[Si](C)(C)C	2158.5	Semi standard non polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,3TMS,isomer #2	COC1=CC2=C(C=C1OC)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=N[Si](C)(C)C	2445.0	Standard non polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,3TMS,isomer #2	COC1=CC2=C(C=C1OC)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=N[Si](C)(C)C	3156.1	Standard polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,3TMS,isomer #3	COC1=CC2=C(C=C1OC)C(=N[Si](C)(C)C)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]2	2211.9	Semi standard non polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,3TMS,isomer #3	COC1=CC2=C(C=C1OC)C(=N[Si](C)(C)C)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]2	2442.4	Standard non polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,3TMS,isomer #3	COC1=CC2=C(C=C1OC)C(=N[Si](C)(C)C)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]2	3171.2	Standard polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,3TMS,isomer #4	COC1=CC2=C(C=C1OC)N([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=N	2320.1	Semi standard non polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,3TMS,isomer #4	COC1=CC2=C(C=C1OC)N([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=N	2396.3	Standard non polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,3TMS,isomer #4	COC1=CC2=C(C=C1OC)N([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=N	3132.6	Standard polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,4TMS,isomer #1	COC1=CC2=C(C=C1OC)N([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=N[Si](C)(C)C	2313.7	Semi standard non polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,4TMS,isomer #1	COC1=CC2=C(C=C1OC)N([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=N[Si](C)(C)C	2480.8	Standard non polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,4TMS,isomer #1	COC1=CC2=C(C=C1OC)N([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=N[Si](C)(C)C	2874.9	Standard polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,1TBDMS,isomer #1	COC1=CC2=C(C=C1OC)C(=N[Si](C)(C)C(C)(C)C)[NH]C(=N)[NH]2	2535.7	Semi standard non polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,1TBDMS,isomer #1	COC1=CC2=C(C=C1OC)C(=N[Si](C)(C)C(C)(C)C)[NH]C(=N)[NH]2	2556.7	Standard non polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,1TBDMS,isomer #1	COC1=CC2=C(C=C1OC)C(=N[Si](C)(C)C(C)(C)C)[NH]C(=N)[NH]2	3716.3	Standard polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,1TBDMS,isomer #2	COC1=CC2=C(C=C1OC)C(=N)N([Si](C)(C)C(C)(C)C)C(=N)[NH]2	2530.2	Semi standard non polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,1TBDMS,isomer #2	COC1=CC2=C(C=C1OC)C(=N)N([Si](C)(C)C(C)(C)C)C(=N)[NH]2	2491.8	Standard non polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,1TBDMS,isomer #2	COC1=CC2=C(C=C1OC)C(=N)N([Si](C)(C)C(C)(C)C)C(=N)[NH]2	3694.5	Standard polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,1TBDMS,isomer #3	COC1=CC2=C(C=C1OC)C(=N)[NH]C(=N[Si](C)(C)C(C)(C)C)[NH]2	2595.0	Semi standard non polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,1TBDMS,isomer #3	COC1=CC2=C(C=C1OC)C(=N)[NH]C(=N[Si](C)(C)C(C)(C)C)[NH]2	2535.8	Standard non polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,1TBDMS,isomer #3	COC1=CC2=C(C=C1OC)C(=N)[NH]C(=N[Si](C)(C)C(C)(C)C)[NH]2	3700.5	Standard polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,1TBDMS,isomer #4	COC1=CC2=C(C=C1OC)N([Si](C)(C)C(C)(C)C)C(=N)[NH]C2=N	2560.5	Semi standard non polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,1TBDMS,isomer #4	COC1=CC2=C(C=C1OC)N([Si](C)(C)C(C)(C)C)C(=N)[NH]C2=N	2524.5	Standard non polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,1TBDMS,isomer #4	COC1=CC2=C(C=C1OC)N([Si](C)(C)C(C)(C)C)C(=N)[NH]C2=N	3670.5	Standard polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,2TBDMS,isomer #1	COC1=CC2=C(C=C1OC)N([Si](C)(C)C(C)(C)C)C(=N)[NH]C2=N[Si](C)(C)C(C)(C)C	2649.4	Semi standard non polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,2TBDMS,isomer #1	COC1=CC2=C(C=C1OC)N([Si](C)(C)C(C)(C)C)C(=N)[NH]C2=N[Si](C)(C)C(C)(C)C	2831.7	Standard non polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,2TBDMS,isomer #1	COC1=CC2=C(C=C1OC)N([Si](C)(C)C(C)(C)C)C(=N)[NH]C2=N[Si](C)(C)C(C)(C)C	3435.2	Standard polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,2TBDMS,isomer #2	COC1=CC2=C(C=C1OC)C(=N[Si](C)(C)C(C)(C)C)[NH]C(=N[Si](C)(C)C(C)(C)C)[NH]2	2602.8	Semi standard non polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,2TBDMS,isomer #2	COC1=CC2=C(C=C1OC)C(=N[Si](C)(C)C(C)(C)C)[NH]C(=N[Si](C)(C)C(C)(C)C)[NH]2	2803.0	Standard non polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,2TBDMS,isomer #2	COC1=CC2=C(C=C1OC)C(=N[Si](C)(C)C(C)(C)C)[NH]C(=N[Si](C)(C)C(C)(C)C)[NH]2	3472.0	Standard polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,2TBDMS,isomer #3	COC1=CC2=C(C=C1OC)C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=N)[NH]2	2658.4	Semi standard non polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,2TBDMS,isomer #3	COC1=CC2=C(C=C1OC)C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=N)[NH]2	2813.8	Standard non polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,2TBDMS,isomer #3	COC1=CC2=C(C=C1OC)C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=N)[NH]2	3428.1	Standard polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,2TBDMS,isomer #4	COC1=CC2=C(C=C1OC)N([Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)C2=N	2759.1	Semi standard non polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,2TBDMS,isomer #4	COC1=CC2=C(C=C1OC)N([Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)C2=N	2805.0	Standard non polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,2TBDMS,isomer #4	COC1=CC2=C(C=C1OC)N([Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)C2=N	3362.5	Standard polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,2TBDMS,isomer #5	COC1=CC2=C(C=C1OC)C(=N)N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)[NH]2	2669.5	Semi standard non polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,2TBDMS,isomer #5	COC1=CC2=C(C=C1OC)C(=N)N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)[NH]2	2748.4	Standard non polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,2TBDMS,isomer #5	COC1=CC2=C(C=C1OC)C(=N)N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)[NH]2	3409.7	Standard polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,2TBDMS,isomer #6	COC1=CC2=C(C=C1OC)N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)[NH]C2=N	2745.1	Semi standard non polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,2TBDMS,isomer #6	COC1=CC2=C(C=C1OC)N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)[NH]C2=N	2783.3	Standard non polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,2TBDMS,isomer #6	COC1=CC2=C(C=C1OC)N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)[NH]C2=N	3409.2	Standard polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,3TBDMS,isomer #1	COC1=CC2=C(C=C1OC)N([Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)C2=N[Si](C)(C)C(C)(C)C	2878.3	Semi standard non polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,3TBDMS,isomer #1	COC1=CC2=C(C=C1OC)N([Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)C2=N[Si](C)(C)C(C)(C)C	3054.5	Standard non polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,3TBDMS,isomer #1	COC1=CC2=C(C=C1OC)N([Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)C2=N[Si](C)(C)C(C)(C)C	3251.2	Standard polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,3TBDMS,isomer #2	COC1=CC2=C(C=C1OC)N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)[NH]C2=N[Si](C)(C)C(C)(C)C	2849.8	Semi standard non polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,3TBDMS,isomer #2	COC1=CC2=C(C=C1OC)N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)[NH]C2=N[Si](C)(C)C(C)(C)C	2990.0	Standard non polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,3TBDMS,isomer #2	COC1=CC2=C(C=C1OC)N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)[NH]C2=N[Si](C)(C)C(C)(C)C	3278.2	Standard polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,3TBDMS,isomer #3	COC1=CC2=C(C=C1OC)C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)[NH]2	2850.2	Semi standard non polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,3TBDMS,isomer #3	COC1=CC2=C(C=C1OC)C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)[NH]2	3005.0	Standard non polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,3TBDMS,isomer #3	COC1=CC2=C(C=C1OC)C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)[NH]2	3278.9	Standard polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,3TBDMS,isomer #4	COC1=CC2=C(C=C1OC)N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=N	2901.8	Semi standard non polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,3TBDMS,isomer #4	COC1=CC2=C(C=C1OC)N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=N	2951.6	Standard non polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,3TBDMS,isomer #4	COC1=CC2=C(C=C1OC)N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=N	3218.8	Standard polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,4TBDMS,isomer #1	COC1=CC2=C(C=C1OC)N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=N[Si](C)(C)C(C)(C)C	3111.0	Semi standard non polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,4TBDMS,isomer #1	COC1=CC2=C(C=C1OC)N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=N[Si](C)(C)C(C)(C)C	3151.3	Standard non polar	33892256
2,4-Diamino-6,7-dimethoxyquinazoline,4TBDMS,isomer #1	COC1=CC2=C(C=C1OC)N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=N[Si](C)(C)C(C)(C)C	3172.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-Diamino-6,7-dimethoxyquinazoline GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-0920000000-c8f8ee2847a23019f4c7	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-Diamino-6,7-dimethoxyquinazoline GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Diamino-6,7-dimethoxyquinazoline 10V, Positive-QTOF	splash10-00di-0090000000-11e7bc58b4b2783f6629	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Diamino-6,7-dimethoxyquinazoline 20V, Positive-QTOF	splash10-00di-0390000000-212e5b05e88d1af9dbc1	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Diamino-6,7-dimethoxyquinazoline 40V, Positive-QTOF	splash10-0w94-1910000000-355edc667fb1eb178c17	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Diamino-6,7-dimethoxyquinazoline 10V, Negative-QTOF	splash10-014i-0090000000-f9ac32a19b5acb9ec8f4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Diamino-6,7-dimethoxyquinazoline 20V, Negative-QTOF	splash10-014i-0190000000-48f75fc15244993df0df	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Diamino-6,7-dimethoxyquinazoline 40V, Negative-QTOF	splash10-0007-5900000000-3a31e4793f6c6aa4dcf2	2017-10-06	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4122435

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 2,4-Diamino-6,7-dimethoxyquinazoline (HMDB0060724)

MOL for HMDB0060724 (2,4-Diamino-6,7-dimethoxyquinazoline)

3D MOL for HMDB0060724 (2,4-Diamino-6,7-dimethoxyquinazoline)

3D SDF for HMDB0060724 (2,4-Diamino-6,7-dimethoxyquinazoline)

3D-SDF for HMDB0060724 (2,4-Diamino-6,7-dimethoxyquinazoline)

PDB for HMDB0060724 (2,4-Diamino-6,7-dimethoxyquinazoline)

3D PDB for HMDB0060724 (2,4-Diamino-6,7-dimethoxyquinazoline)

SMILES for HMDB0060724 (2,4-Diamino-6,7-dimethoxyquinazoline)

INCHI for HMDB0060724 (2,4-Diamino-6,7-dimethoxyquinazoline)

Structure for HMDB0060724 (2,4-Diamino-6,7-dimethoxyquinazoline)

3D Structure for HMDB0060724 (2,4-Diamino-6,7-dimethoxyquinazoline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra