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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:32:19 UTC

Update Date

2021-09-26 22:57:17 UTC

HMDB ID

HMDB0247533

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine

Description

5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine, also known as AF353 CPD, belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups. Based on a literature review very few articles have been published on 5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0247533
     RDKit          3D
5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine
 38 39  0  0  0  0  0  0  0  0999 V2000
   -4.4027    2.4940   -0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0438    2.8660   -0.6388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0689    1.9139   -0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3473    0.6139   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609   -0.3129    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7281   -1.6688    0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2220   -1.8287    0.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1791   -2.7287   -0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0459    0.0690    0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9450   -0.8506    0.3373 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3042   -0.6328    0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1184   -1.3087   -0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4456   -1.1032   -0.6704 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0425   -0.2218    0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4402   -0.0378    0.0811 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2725    0.4317    1.0486 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9246    0.2559    1.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1480    0.9610    2.0958 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2827    1.3737   -0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7447    2.2748   -0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2339    4.2583   -1.0910 I   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6315    1.5344   -0.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7183    2.4573    0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0434    3.2999   -0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3850    0.3226    0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3078   -1.8679    1.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6644   -1.2264    1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4236   -2.9029    1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7529   -1.6581   -0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2098   -3.0917    0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529   -2.3341   -1.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8864   -3.5852   -0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533   -2.0091   -1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8311    0.6901   -0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0643   -0.6399    0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184    0.4683    2.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546    2.0137    2.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3078    1.7105   -0.4087 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
  6  8  1  0
  5  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
  9 19  1  0
 19 20  2  0
 20 21  1  0
 20  3  1  0
 17 11  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  8 32  1  0
 12 33  1  0
 15 34  1  0
 15 35  1  0
 18 36  1  0
 18 37  1  0
 19 38  1  0
M  END


  Mrv1652309112102322D          

 21 22  0  0  0  0            999 V2000
   -1.4289    0.0000    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
    0.0000   -0.0000    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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    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
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   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   -1.2375    0.0000 C   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
   -5.0013   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
  7 19  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247533

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(I)C=C(OC2=CN=C(N)N=C2N)C(=C1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C14H17IN4O2/c1-7(2)8-4-11(20-3)9(15)5-10(8)21-12-6-18-14(17)19-13(12)16/h4-7H,1-3H3,(H4,16,17,18,19)

> <INCHI_KEY>
AATPYXMXFBBKFO-UHFFFAOYSA-N

> <FORMULA>
C14H17IN4O2

> <MOLECULAR_WEIGHT>
400.22

> <EXACT_MASS>
400.03962

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
34.505101605270404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[5-iodo-4-methoxy-2-(propan-2-yl)phenoxy]pyrimidine-2,4-diamine

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
3.181696646333333

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.86490125919013

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.501740830308087

> <JCHEM_PKA_STRONGEST_BASIC>
6.760273245837789

> <JCHEM_POLAR_SURFACE_AREA>
96.28

> <JCHEM_REFRACTIVITY>
92.63990000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(5-iodo-2-isopropyl-4-methoxyphenoxy)pyrimidine-2,4-diamine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247533
     RDKit          3D
5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine
 38 39  0  0  0  0  0  0  0  0999 V2000
   -4.4027    2.4940   -0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0438    2.8660   -0.6388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0689    1.9139   -0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3473    0.6139   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609   -0.3129    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7281   -1.6688    0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2220   -1.8287    0.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1791   -2.7287   -0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0459    0.0690    0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9450   -0.8506    0.3373 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3042   -0.6328    0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1184   -1.3087   -0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4456   -1.1032   -0.6704 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0425   -0.2218    0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4402   -0.0378    0.0811 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2725    0.4317    1.0486 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9246    0.2559    1.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1480    0.9610    2.0958 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2827    1.3737   -0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7447    2.2748   -0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2339    4.2583   -1.0910 I   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6315    1.5344   -0.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7183    2.4573    0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0434    3.2999   -0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3850    0.3226    0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3078   -1.8679    1.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6644   -1.2264    1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4236   -2.9029    1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7529   -1.6581   -0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2098   -3.0917    0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529   -2.3341   -1.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8864   -3.5852   -0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533   -2.0091   -1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8311    0.6901   -0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0643   -0.6399    0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184    0.4683    2.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546    2.0137    2.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3078    1.7105   -0.4087 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
  6  8  1  0
  5  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
  9 19  1  0
 19 20  2  0
 20 21  1  0
 20  3  1  0
 17 11  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  8 32  1  0
 12 33  1  0
 15 34  1  0
 15 35  1  0
 18 36  1  0
 18 37  1  0
 19 38  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -0.770   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      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -6.668  -5.390   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -8.002  -3.080   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -6.668  -0.770   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0      -9.336  -5.390   0.000  0.00  0.00           N+0
HETATM   19  I   UNK     0      -1.334  -6.930   0.000  0.00  0.00           I+0
HETATM   20  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   20                                                  
CONECT    7    6    8   19                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16                                                            
CONECT   18   14                                                            
CONECT   19    7                                                            
CONECT   20    6   21                                                       
CONECT   21   20                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0247533
HETATM    1  C1  UNL     1      -4.403   2.494  -0.505  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.044   2.866  -0.639  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.069   1.914  -0.388  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.347   0.614  -0.014  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.361  -0.313   0.229  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.728  -1.669   0.621  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.222  -1.829   0.725  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.179  -2.729  -0.309  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.046   0.069   0.094  1.00  0.00           C  
HETATM   10  O2  UNL     1       0.945  -0.851   0.337  1.00  0.00           O  
HETATM   11  C9  UNL     1       2.304  -0.633   0.291  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.118  -1.309  -0.619  1.00  0.00           C  
HETATM   13  N1  UNL     1       4.446  -1.103  -0.670  1.00  0.00           N  
HETATM   14  C11 UNL     1       5.042  -0.222   0.171  1.00  0.00           C  
HETATM   15  N2  UNL     1       6.440  -0.038   0.081  1.00  0.00           N  
HETATM   16  N3  UNL     1       4.273   0.432   1.049  1.00  0.00           N  
HETATM   17  C12 UNL     1       2.925   0.256   1.137  1.00  0.00           C  
HETATM   18  N4  UNL     1       2.148   0.961   2.096  1.00  0.00           N  
HETATM   19  C13 UNL     1       0.283   1.374  -0.283  1.00  0.00           C  
HETATM   20  C14 UNL     1      -0.745   2.275  -0.518  1.00  0.00           C  
HETATM   21  I1  UNL     1      -0.234   4.258  -1.091  1.00  0.00           I  
HETATM   22  H1  UNL     1      -4.632   1.534  -0.971  1.00  0.00           H  
HETATM   23  H2  UNL     1      -4.718   2.457   0.571  1.00  0.00           H  
HETATM   24  H3  UNL     1      -5.043   3.300  -0.954  1.00  0.00           H  
HETATM   25  H4  UNL     1      -3.385   0.323   0.090  1.00  0.00           H  
HETATM   26  H5  UNL     1      -1.308  -1.868   1.627  1.00  0.00           H  
HETATM   27  H6  UNL     1      -3.664  -1.226   1.531  1.00  0.00           H  
HETATM   28  H7  UNL     1      -3.424  -2.903   1.010  1.00  0.00           H  
HETATM   29  H8  UNL     1      -3.753  -1.658  -0.219  1.00  0.00           H  
HETATM   30  H9  UNL     1      -0.210  -3.092   0.050  1.00  0.00           H  
HETATM   31  H10 UNL     1      -1.153  -2.334  -1.342  1.00  0.00           H  
HETATM   32  H11 UNL     1      -1.886  -3.585  -0.276  1.00  0.00           H  
HETATM   33  H12 UNL     1       2.653  -2.009  -1.290  1.00  0.00           H  
HETATM   34  H13 UNL     1       6.831   0.690  -0.538  1.00  0.00           H  
HETATM   35  H14 UNL     1       7.064  -0.640   0.641  1.00  0.00           H  
HETATM   36  H15 UNL     1       1.518   0.468   2.770  1.00  0.00           H  
HETATM   37  H16 UNL     1       2.255   2.014   2.076  1.00  0.00           H  
HETATM   38  H17 UNL     1       1.308   1.710  -0.409  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3
CONECT    3    4    4   20
CONECT    4    5   25
CONECT    5    6    9    9
CONECT    6    7    8   26
CONECT    7   27   28   29
CONECT    8   30   31   32
CONECT    9   10   19
CONECT   10   11
CONECT   11   12   12   17
CONECT   12   13   33
CONECT   13   14   14
CONECT   14   15   16
CONECT   15   34   35
CONECT   16   17   17
CONECT   17   18
CONECT   18   36   37
CONECT   19   20   20   38
CONECT   20   21
END

HMDB0247533
     RDKit          3D
5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine
 38 39  0  0  0  0  0  0  0  0999 V2000
   -4.4027    2.4940   -0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0438    2.8660   -0.6388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0689    1.9139   -0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3473    0.6139   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609   -0.3129    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7281   -1.6688    0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2220   -1.8287    0.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1791   -2.7287   -0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0459    0.0690    0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9450   -0.8506    0.3373 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3042   -0.6328    0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1184   -1.3087   -0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4456   -1.1032   -0.6704 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0425   -0.2218    0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4402   -0.0378    0.0811 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2725    0.4317    1.0486 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9246    0.2559    1.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1480    0.9610    2.0958 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2827    1.3737   -0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7447    2.2748   -0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2339    4.2583   -1.0910 I   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6315    1.5344   -0.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7183    2.4573    0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0434    3.2999   -0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3850    0.3226    0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3078   -1.8679    1.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6644   -1.2264    1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4236   -2.9029    1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7529   -1.6581   -0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2098   -3.0917    0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529   -2.3341   -1.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8864   -3.5852   -0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533   -2.0091   -1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8311    0.6901   -0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0643   -0.6399    0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184    0.4683    2.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546    2.0137    2.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3078    1.7105   -0.4087 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
  6  8  1  0
  5  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
  9 19  1  0
 19 20  2  0
 20 21  1  0
 20  3  1  0
 17 11  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  8 32  1  0
 12 33  1  0
 15 34  1  0
 15 35  1  0
 18 36  1  0
 18 37  1  0
 19 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-(5-Iodo-2-isopropyl-4-methoxyphenoxy)pyrimidine-2,4-diamine	HMDB
AF353 CPD	HMDB

Chemical Formula

C₁₄H₁₇IN₄O₂

Average Molecular Weight

400.22

Monoisotopic Molecular Weight

400.03962

IUPAC Name

5-[5-iodo-4-methoxy-2-(propan-2-yl)phenoxy]pyrimidine-2,4-diamine

Traditional Name

5-(5-iodo-2-isopropyl-4-methoxyphenoxy)pyrimidine-2,4-diamine

CAS Registry Number

Not Available

SMILES

COC1=C(I)C=C(OC2=CN=C(N)N=C2N)C(=C1)C(C)C

InChI Identifier

InChI=1S/C14H17IN4O2/c1-7(2)8-4-11(20-3)9(15)5-10(8)21-12-6-18-14(17)19-13(12)16/h4-7H,1-3H3,(H4,16,17,18,19)

InChI Key

AATPYXMXFBBKFO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Diarylethers

Alternative Parents

Substituents

Diaryl ether
Cumene
Phenylpropane
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Aminopyrimidine
Iodobenzene
Halobenzene
Aryl halide
Monocyclic benzene moiety
Pyrimidine
Benzenoid
Imidolactam
Aryl iodide
Heteroaromatic compound
Azacycle
Organoheterocyclic compound
Organonitrogen compound
Primary amine
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organoiodide
Organohalogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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
logP	3.16	ALOGPS
logP	3.18	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	17.5	ChemAxon
pKa (Strongest Basic)	6.76	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	96.28 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	92.64 m³·mol⁻¹	ChemAxon
Polarizability	34.51 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
DeepCCS	[M+H]+	179.792	30932474
DeepCCS	[M-H]-	177.279	30932474
DeepCCS	[M-2H]-	211.192	30932474
DeepCCS	[M+Na]+	187.335	30932474
AllCCS	[M+H]+	184.6	32859911
AllCCS	[M+H-H2O]+	181.7	32859911
AllCCS	[M+NH4]+	187.2	32859911
AllCCS	[M+Na]+	188.0	32859911
AllCCS	[M-H]-	178.0	32859911
AllCCS	[M+Na-2H]-	178.7	32859911
AllCCS	[M+HCOO]-	179.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine	COC1=C(I)C=C(OC2=CN=C(N)N=C2N)C(=C1)C(C)C	3749.2	Standard polar	33892256
5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine	COC1=C(I)C=C(OC2=CN=C(N)N=C2N)C(=C1)C(C)C	2678.5	Standard non polar	33892256
5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine	COC1=C(I)C=C(OC2=CN=C(N)N=C2N)C(=C1)C(C)C	2853.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine,1TMS,isomer #1	COC1=CC(C(C)C)=C(OC2=CN=C(N[Si](C)(C)C)N=C2N)C=C1I	2848.3	Semi standard non polar	33892256
5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine,1TMS,isomer #1	COC1=CC(C(C)C)=C(OC2=CN=C(N[Si](C)(C)C)N=C2N)C=C1I	2746.5	Standard non polar	33892256
5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine,1TMS,isomer #1	COC1=CC(C(C)C)=C(OC2=CN=C(N[Si](C)(C)C)N=C2N)C=C1I	3921.6	Standard polar	33892256
5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine,1TMS,isomer #2	COC1=CC(C(C)C)=C(OC2=CN=C(N)N=C2N[Si](C)(C)C)C=C1I	2848.9	Semi standard non polar	33892256
5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine,1TMS,isomer #2	COC1=CC(C(C)C)=C(OC2=CN=C(N)N=C2N[Si](C)(C)C)C=C1I	2749.9	Standard non polar	33892256
5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine,1TMS,isomer #2	COC1=CC(C(C)C)=C(OC2=CN=C(N)N=C2N[Si](C)(C)C)C=C1I	3789.0	Standard polar	33892256
5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine,2TMS,isomer #1	COC1=CC(C(C)C)=C(OC2=CN=C(N[Si](C)(C)C)N=C2N[Si](C)(C)C)C=C1I	2917.4	Semi standard non polar	33892256
5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine,2TMS,isomer #1	COC1=CC(C(C)C)=C(OC2=CN=C(N[Si](C)(C)C)N=C2N[Si](C)(C)C)C=C1I	2729.0	Standard non polar	33892256
5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine,2TMS,isomer #1	COC1=CC(C(C)C)=C(OC2=CN=C(N[Si](C)(C)C)N=C2N[Si](C)(C)C)C=C1I	3759.0	Standard polar	33892256
5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine,2TMS,isomer #2	COC1=CC(C(C)C)=C(OC2=CN=C(N([Si](C)(C)C)[Si](C)(C)C)N=C2N)C=C1I	2800.6	Semi standard non polar	33892256
5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine,2TMS,isomer #2	COC1=CC(C(C)C)=C(OC2=CN=C(N([Si](C)(C)C)[Si](C)(C)C)N=C2N)C=C1I	2804.7	Standard non polar	33892256
5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine,2TMS,isomer #2	COC1=CC(C(C)C)=C(OC2=CN=C(N([Si](C)(C)C)[Si](C)(C)C)N=C2N)C=C1I	3645.1	Standard polar	33892256
5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine,2TMS,isomer #3	COC1=CC(C(C)C)=C(OC2=CN=C(N)N=C2N([Si](C)(C)C)[Si](C)(C)C)C=C1I	2737.3	Semi standard non polar	33892256
5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine,2TMS,isomer #3	COC1=CC(C(C)C)=C(OC2=CN=C(N)N=C2N([Si](C)(C)C)[Si](C)(C)C)C=C1I	2801.9	Standard non polar	33892256
5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine,2TMS,isomer #3	COC1=CC(C(C)C)=C(OC2=CN=C(N)N=C2N([Si](C)(C)C)[Si](C)(C)C)C=C1I	3599.9	Standard polar	33892256
5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine,3TMS,isomer #1	COC1=CC(C(C)C)=C(OC2=CN=C(N([Si](C)(C)C)[Si](C)(C)C)N=C2N[Si](C)(C)C)C=C1I	2904.7	Semi standard non polar	33892256
5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine,3TMS,isomer #1	COC1=CC(C(C)C)=C(OC2=CN=C(N([Si](C)(C)C)[Si](C)(C)C)N=C2N[Si](C)(C)C)C=C1I	2807.0	Standard non polar	33892256
5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine,3TMS,isomer #1	COC1=CC(C(C)C)=C(OC2=CN=C(N([Si](C)(C)C)[Si](C)(C)C)N=C2N[Si](C)(C)C)C=C1I	3399.6	Standard polar	33892256
5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine,3TMS,isomer #2	COC1=CC(C(C)C)=C(OC2=CN=C(N[Si](C)(C)C)N=C2N([Si](C)(C)C)[Si](C)(C)C)C=C1I	2881.5	Semi standard non polar	33892256
5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine,3TMS,isomer #2	COC1=CC(C(C)C)=C(OC2=CN=C(N[Si](C)(C)C)N=C2N([Si](C)(C)C)[Si](C)(C)C)C=C1I	2792.5	Standard non polar	33892256
5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine,3TMS,isomer #2	COC1=CC(C(C)C)=C(OC2=CN=C(N[Si](C)(C)C)N=C2N([Si](C)(C)C)[Si](C)(C)C)C=C1I	3489.6	Standard polar	33892256
5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine,4TMS,isomer #1	COC1=CC(C(C)C)=C(OC2=CN=C(N([Si](C)(C)C)[Si](C)(C)C)N=C2N([Si](C)(C)C)[Si](C)(C)C)C=C1I	2913.7	Semi standard non polar	33892256
5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine,4TMS,isomer #1	COC1=CC(C(C)C)=C(OC2=CN=C(N([Si](C)(C)C)[Si](C)(C)C)N=C2N([Si](C)(C)C)[Si](C)(C)C)C=C1I	2844.9	Standard non polar	33892256
5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine,4TMS,isomer #1	COC1=CC(C(C)C)=C(OC2=CN=C(N([Si](C)(C)C)[Si](C)(C)C)N=C2N([Si](C)(C)C)[Si](C)(C)C)C=C1I	3161.9	Standard polar	33892256
5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine,1TBDMS,isomer #1	COC1=CC(C(C)C)=C(OC2=CN=C(N[Si](C)(C)C(C)(C)C)N=C2N)C=C1I	3034.0	Semi standard non polar	33892256
5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine,1TBDMS,isomer #1	COC1=CC(C(C)C)=C(OC2=CN=C(N[Si](C)(C)C(C)(C)C)N=C2N)C=C1I	2976.0	Standard non polar	33892256
5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine,1TBDMS,isomer #1	COC1=CC(C(C)C)=C(OC2=CN=C(N[Si](C)(C)C(C)(C)C)N=C2N)C=C1I	3919.1	Standard polar	33892256
5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine,1TBDMS,isomer #2	COC1=CC(C(C)C)=C(OC2=CN=C(N)N=C2N[Si](C)(C)C(C)(C)C)C=C1I	3037.8	Semi standard non polar	33892256
5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine,1TBDMS,isomer #2	COC1=CC(C(C)C)=C(OC2=CN=C(N)N=C2N[Si](C)(C)C(C)(C)C)C=C1I	2962.4	Standard non polar	33892256
5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine,1TBDMS,isomer #2	COC1=CC(C(C)C)=C(OC2=CN=C(N)N=C2N[Si](C)(C)C(C)(C)C)C=C1I	3813.9	Standard polar	33892256
5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine,2TBDMS,isomer #1	COC1=CC(C(C)C)=C(OC2=CN=C(N[Si](C)(C)C(C)(C)C)N=C2N[Si](C)(C)C(C)(C)C)C=C1I	3304.4	Semi standard non polar	33892256
5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine,2TBDMS,isomer #1	COC1=CC(C(C)C)=C(OC2=CN=C(N[Si](C)(C)C(C)(C)C)N=C2N[Si](C)(C)C(C)(C)C)C=C1I	3156.9	Standard non polar	33892256
5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine,2TBDMS,isomer #1	COC1=CC(C(C)C)=C(OC2=CN=C(N[Si](C)(C)C(C)(C)C)N=C2N[Si](C)(C)C(C)(C)C)C=C1I	3805.6	Standard polar	33892256
5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine,2TBDMS,isomer #2	COC1=CC(C(C)C)=C(OC2=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2N)C=C1I	3212.9	Semi standard non polar	33892256
5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine,2TBDMS,isomer #2	COC1=CC(C(C)C)=C(OC2=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2N)C=C1I	3199.0	Standard non polar	33892256
5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine,2TBDMS,isomer #2	COC1=CC(C(C)C)=C(OC2=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2N)C=C1I	3697.8	Standard polar	33892256
5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine,2TBDMS,isomer #3	COC1=CC(C(C)C)=C(OC2=CN=C(N)N=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1I	3178.1	Semi standard non polar	33892256
5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine,2TBDMS,isomer #3	COC1=CC(C(C)C)=C(OC2=CN=C(N)N=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1I	3183.8	Standard non polar	33892256
5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine,2TBDMS,isomer #3	COC1=CC(C(C)C)=C(OC2=CN=C(N)N=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1I	3674.9	Standard polar	33892256
5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine,3TBDMS,isomer #1	COC1=CC(C(C)C)=C(OC2=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2N[Si](C)(C)C(C)(C)C)C=C1I	3449.0	Semi standard non polar	33892256
5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine,3TBDMS,isomer #1	COC1=CC(C(C)C)=C(OC2=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2N[Si](C)(C)C(C)(C)C)C=C1I	3377.7	Standard non polar	33892256
5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine,3TBDMS,isomer #1	COC1=CC(C(C)C)=C(OC2=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2N[Si](C)(C)C(C)(C)C)C=C1I	3567.9	Standard polar	33892256
5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine,3TBDMS,isomer #2	COC1=CC(C(C)C)=C(OC2=CN=C(N[Si](C)(C)C(C)(C)C)N=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1I	3462.5	Semi standard non polar	33892256
5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine,3TBDMS,isomer #2	COC1=CC(C(C)C)=C(OC2=CN=C(N[Si](C)(C)C(C)(C)C)N=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1I	3369.2	Standard non polar	33892256
5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine,3TBDMS,isomer #2	COC1=CC(C(C)C)=C(OC2=CN=C(N[Si](C)(C)C(C)(C)C)N=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1I	3643.3	Standard polar	33892256
5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine,4TBDMS,isomer #1	COC1=CC(C(C)C)=C(OC2=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1I	3599.7	Semi standard non polar	33892256
5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine,4TBDMS,isomer #1	COC1=CC(C(C)C)=C(OC2=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1I	3578.6	Standard non polar	33892256
5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine,4TBDMS,isomer #1	COC1=CC(C(C)C)=C(OC2=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1I	3438.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-0269000000-8e04eb9851ff3bb4b066	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine 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 - 5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine 10V, Positive-QTOF	splash10-0udi-0000900000-6f5ac540fd1b7a688027	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine 20V, Positive-QTOF	splash10-0ufr-1603900000-663116fffb5a22ba0390	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine 40V, Positive-QTOF	splash10-02bb-9455000000-8c812416d86e24a6ab33	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine 10V, Negative-QTOF	splash10-0002-0109000000-13f8db1d01582f20fad6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine 20V, Negative-QTOF	splash10-056s-1409000000-78ac20e9533282bcdfe1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine 40V, Negative-QTOF	splash10-004i-3914000000-511d615c0a05837acb23	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	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

13095601

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15953802

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine (HMDB0247533)

MOL for HMDB0247533 (5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine)

3D MOL for HMDB0247533 (5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine)

3D SDF for HMDB0247533 (5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine)

3D-SDF for HMDB0247533 (5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine)

PDB for HMDB0247533 (5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine)

3D PDB for HMDB0247533 (5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine)

SMILES for HMDB0247533 (5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine)

INCHI for HMDB0247533 (5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine)

Structure for HMDB0247533 (5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine)

3D Structure for HMDB0247533 (5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra