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Showing metabocard for 2,4-Diaminopyrimidine (HMDB0245447)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:30:55 UTC
Update Date2021-09-26 22:53:55 UTC
HMDB IDHMDB0245447
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,4-Diaminopyrimidine
Description2,4-Diaminopyrimidine, also known as 2,4-pyrimidinediamine, belongs to the class of organic compounds known as aminopyrimidines and derivatives. These are organic compounds containing an amino group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Based on a literature review very few articles have been published on 2,4-Diaminopyrimidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,4-diaminopyrimidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,4-Diaminopyrimidine 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0245447 (2,4-Diaminopyrimidine)


  Mrv0541 05041406522D          

  8  8  0  0  0  0            999 V2000
    0.7145   -0.4125    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
   -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
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   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
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  7  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
M  END
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3D MOL for HMDB0245447 (2,4-Diaminopyrimidine)

HMDB0245447
     RDKit          3D
2,4-Diaminopyrimidine
 14 14  0  0  0  0  0  0  0  0999 V2000
   -2.0736   -1.3871   -0.2845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0665   -0.5890   -0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2127    0.7738    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1100    1.6040    0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1335    1.0772    0.1955 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2540   -0.2504    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289   -0.7686    0.0330 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1940   -1.0622   -0.1229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0335   -0.9778   -0.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2168    1.1597    0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2345    2.6644    0.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9993    1.6387    0.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6249   -1.7792   -0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3129   -2.1035   -0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  6  8  1  0
  8  2  1  0
  1  9  1  0
  3 10  1  0
  4 11  1  0
  5 12  1  0
  7 13  1  0
  8 14  1  0
M  END
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3D SDF for HMDB0245447 (2,4-Diaminopyrimidine)


  Mrv0541 05041406522D          

  8  8  0  0  0  0            999 V2000
    0.7145   -0.4125    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
   -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
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   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
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  7  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245447

> <DATABASE_NAME>
hmdb

> <SMILES>
N=C1NC=CC(=N)N1

> <INCHI_IDENTIFIER>
InChI=1S/C4H6N4/c5-3-1-2-7-4(6)8-3/h1-2H,(H4,5,6,7,8)

> <INCHI_KEY>
YAAWASYJIRZXSZ-UHFFFAOYSA-N

> <FORMULA>
C4H6N4

> <MOLECULAR_WEIGHT>
110.1172

> <EXACT_MASS>
110.059246212

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
10.413141335209732

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4-tetrahydropyrimidine-2,4-diimine

> <ALOGPS_LOGP>
-1.56

> <JCHEM_LOGP>
-0.800072314544707

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
13.98748415405148

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.889425786826587

> <JCHEM_PKA_STRONGEST_BASIC>
10.600883165642783

> <JCHEM_POLAR_SURFACE_AREA>
71.76

> <JCHEM_REFRACTIVITY>
50.9133

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-diaminopyrimidine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0245447 (2,4-Diaminopyrimidine)

HMDB0245447
     RDKit          3D
2,4-Diaminopyrimidine
 14 14  0  0  0  0  0  0  0  0999 V2000
   -2.0736   -1.3871   -0.2845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0665   -0.5890   -0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2127    0.7738    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1100    1.6040    0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1335    1.0772    0.1955 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2540   -0.2504    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289   -0.7686    0.0330 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1940   -1.0622   -0.1229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0335   -0.9778   -0.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2168    1.1597    0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2345    2.6644    0.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9993    1.6387    0.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6249   -1.7792   -0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3129   -2.1035   -0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  6  8  1  0
  8  2  1  0
  1  9  1  0
  3 10  1  0
  4 11  1  0
  5 12  1  0
  7 13  1  0
  8 14  1  0
M  END
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PDB for HMDB0245447 (2,4-Diaminopyrimidine)

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   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   0.000   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
CONECT    1    2    3                                                       
CONECT    2    1    7                                                       
CONECT    3    1    5    8                                                  
CONECT    4    6    7    8                                                  
CONECT    5    3                                                            
CONECT    6    4                                                            
CONECT    7    2    4                                                       
CONECT    8    3    4                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0245447 (2,4-Diaminopyrimidine)

COMPND    HMDB0245447
HETATM    1  N1  UNL     1      -2.074  -1.387  -0.284  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.067  -0.589  -0.131  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.213   0.774   0.032  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.110   1.604   0.195  1.00  0.00           C  
HETATM    5  N2  UNL     1       1.134   1.077   0.195  1.00  0.00           N  
HETATM    6  C4  UNL     1       1.254  -0.250   0.035  1.00  0.00           C  
HETATM    7  N3  UNL     1       2.429  -0.769   0.033  1.00  0.00           N  
HETATM    8  N4  UNL     1       0.194  -1.062  -0.123  1.00  0.00           N  
HETATM    9  H1  UNL     1      -3.033  -0.978  -0.284  1.00  0.00           H  
HETATM   10  H2  UNL     1      -2.217   1.160   0.027  1.00  0.00           H  
HETATM   11  H3  UNL     1      -0.235   2.664   0.322  1.00  0.00           H  
HETATM   12  H4  UNL     1       1.999   1.639   0.312  1.00  0.00           H  
HETATM   13  H5  UNL     1       2.625  -1.779  -0.083  1.00  0.00           H  
HETATM   14  H6  UNL     1       0.313  -2.104  -0.247  1.00  0.00           H  
CONECT    1    2    2    9
CONECT    2    3    8
CONECT    3    4    4   10
CONECT    4    5   11
CONECT    5    6   12
CONECT    6    7    7    8
CONECT    7   13
CONECT    8   14
END
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SMILES for HMDB0245447 (2,4-Diaminopyrimidine)

N=C1NC=CC(=N)N1
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INCHI for HMDB0245447 (2,4-Diaminopyrimidine)

InChI=1S/C4H6N4/c5-3-1-2-7-4(6)8-3/h1-2H,(H4,5,6,7,8)
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Synonyms
ValueSource
2,4-PyrimidinediamineChEBI
Pyrimidine-2,4-diyldiamineChEBI
Chemical FormulaC4H6N4
Average Molecular Weight110.1172
Monoisotopic Molecular Weight110.059246212
IUPAC Name1,2,3,4-tetrahydropyrimidine-2,4-diimine
Traditional Name2,4-diaminopyrimidine
CAS Registry NumberNot Available
SMILES
N=C1NC=CC(=N)N1
InChI Identifier
InChI=1S/C4H6N4/c5-3-1-2-7-4(6)8-3/h1-2H,(H4,5,6,7,8)
InChI KeyYAAWASYJIRZXSZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aminopyrimidines and derivatives. These are organic compounds containing an amino group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrimidines and pyrimidine derivatives
Direct ParentAminopyrimidines and derivatives
Alternative Parents
Substituents
  • Aminopyrimidine
  • Imidolactam
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot 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
logP-1.6ALOGPS
logP-0.8ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)11.89ChemAxon
pKa (Strongest Basic)10.6ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area71.76 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity50.91 m³·mol⁻¹ChemAxon
Polarizability10.41 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+127.20830932474
DeepCCS[M-H]-125.20630932474
DeepCCS[M-2H]-161.02730932474
DeepCCS[M+Na]+135.67630932474
AllCCS[M+H]+124.332859911
AllCCS[M+H-H2O]+119.332859911
AllCCS[M+NH4]+128.932859911
AllCCS[M+Na]+130.232859911
AllCCS[M-H]-117.732859911
AllCCS[M+Na-2H]-120.332859911
AllCCS[M+HCOO]-123.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,4-DiaminopyrimidineN=C1NC=CC(=N)N12935.9Standard polar33892256
2,4-DiaminopyrimidineN=C1NC=CC(=N)N11565.0Standard non polar33892256
2,4-DiaminopyrimidineN=C1NC=CC(=N)N11726.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,4-Diaminopyrimidine,1TMS,isomer #1C[Si](C)(C)N=C1[NH]C=CC(=N)[NH]11526.7Semi standard non polar33892256
2,4-Diaminopyrimidine,1TMS,isomer #1C[Si](C)(C)N=C1[NH]C=CC(=N)[NH]11511.2Standard non polar33892256
2,4-Diaminopyrimidine,1TMS,isomer #1C[Si](C)(C)N=C1[NH]C=CC(=N)[NH]12458.0Standard polar33892256
2,4-Diaminopyrimidine,1TMS,isomer #2C[Si](C)(C)N1C=CC(=N)[NH]C1=N1656.7Semi standard non polar33892256
2,4-Diaminopyrimidine,1TMS,isomer #2C[Si](C)(C)N1C=CC(=N)[NH]C1=N1548.5Standard non polar33892256
2,4-Diaminopyrimidine,1TMS,isomer #2C[Si](C)(C)N1C=CC(=N)[NH]C1=N2594.2Standard polar33892256
2,4-Diaminopyrimidine,1TMS,isomer #3C[Si](C)(C)N=C1C=C[NH]C(=N)[NH]11479.6Semi standard non polar33892256
2,4-Diaminopyrimidine,1TMS,isomer #3C[Si](C)(C)N=C1C=C[NH]C(=N)[NH]11510.6Standard non polar33892256
2,4-Diaminopyrimidine,1TMS,isomer #3C[Si](C)(C)N=C1C=C[NH]C(=N)[NH]12479.2Standard polar33892256
2,4-Diaminopyrimidine,1TMS,isomer #4C[Si](C)(C)N1C(=N)C=C[NH]C1=N1587.2Semi standard non polar33892256
2,4-Diaminopyrimidine,1TMS,isomer #4C[Si](C)(C)N1C(=N)C=C[NH]C1=N1517.3Standard non polar33892256
2,4-Diaminopyrimidine,1TMS,isomer #4C[Si](C)(C)N1C(=N)C=C[NH]C1=N2617.2Standard polar33892256
2,4-Diaminopyrimidine,2TMS,isomer #1C[Si](C)(C)N=C1[NH]C(=N)C=CN1[Si](C)(C)C1588.4Semi standard non polar33892256
2,4-Diaminopyrimidine,2TMS,isomer #1C[Si](C)(C)N=C1[NH]C(=N)C=CN1[Si](C)(C)C1668.8Standard non polar33892256
2,4-Diaminopyrimidine,2TMS,isomer #1C[Si](C)(C)N=C1[NH]C(=N)C=CN1[Si](C)(C)C2368.3Standard polar33892256
2,4-Diaminopyrimidine,2TMS,isomer #2C[Si](C)(C)N=C1C=C[NH]C(=N[Si](C)(C)C)[NH]11377.4Semi standard non polar33892256
2,4-Diaminopyrimidine,2TMS,isomer #2C[Si](C)(C)N=C1C=C[NH]C(=N[Si](C)(C)C)[NH]11645.7Standard non polar33892256
2,4-Diaminopyrimidine,2TMS,isomer #2C[Si](C)(C)N=C1C=C[NH]C(=N[Si](C)(C)C)[NH]12362.0Standard polar33892256
2,4-Diaminopyrimidine,2TMS,isomer #3C[Si](C)(C)N=C1[NH]C=CC(=N)N1[Si](C)(C)C1553.2Semi standard non polar33892256
2,4-Diaminopyrimidine,2TMS,isomer #3C[Si](C)(C)N=C1[NH]C=CC(=N)N1[Si](C)(C)C1652.9Standard non polar33892256
2,4-Diaminopyrimidine,2TMS,isomer #3C[Si](C)(C)N=C1[NH]C=CC(=N)N1[Si](C)(C)C2339.4Standard polar33892256
2,4-Diaminopyrimidine,2TMS,isomer #4C[Si](C)(C)N=C1C=CN([Si](C)(C)C)C(=N)[NH]11526.0Semi standard non polar33892256
2,4-Diaminopyrimidine,2TMS,isomer #4C[Si](C)(C)N=C1C=CN([Si](C)(C)C)C(=N)[NH]11655.0Standard non polar33892256
2,4-Diaminopyrimidine,2TMS,isomer #4C[Si](C)(C)N=C1C=CN([Si](C)(C)C)C(=N)[NH]12379.9Standard polar33892256
2,4-Diaminopyrimidine,2TMS,isomer #5C[Si](C)(C)N1C=CC(=N)N([Si](C)(C)C)C1=N1651.4Semi standard non polar33892256
2,4-Diaminopyrimidine,2TMS,isomer #5C[Si](C)(C)N1C=CC(=N)N([Si](C)(C)C)C1=N1680.4Standard non polar33892256
2,4-Diaminopyrimidine,2TMS,isomer #5C[Si](C)(C)N1C=CC(=N)N([Si](C)(C)C)C1=N2394.2Standard polar33892256
2,4-Diaminopyrimidine,2TMS,isomer #6C[Si](C)(C)N=C1C=C[NH]C(=N)N1[Si](C)(C)C1547.4Semi standard non polar33892256
2,4-Diaminopyrimidine,2TMS,isomer #6C[Si](C)(C)N=C1C=C[NH]C(=N)N1[Si](C)(C)C1644.2Standard non polar33892256
2,4-Diaminopyrimidine,2TMS,isomer #6C[Si](C)(C)N=C1C=C[NH]C(=N)N1[Si](C)(C)C2383.9Standard polar33892256
2,4-Diaminopyrimidine,3TMS,isomer #1C[Si](C)(C)N=C1N([Si](C)(C)C)C=CC(=N)N1[Si](C)(C)C1739.4Semi standard non polar33892256
2,4-Diaminopyrimidine,3TMS,isomer #1C[Si](C)(C)N=C1N([Si](C)(C)C)C=CC(=N)N1[Si](C)(C)C1750.2Standard non polar33892256
2,4-Diaminopyrimidine,3TMS,isomer #1C[Si](C)(C)N=C1N([Si](C)(C)C)C=CC(=N)N1[Si](C)(C)C2215.6Standard polar33892256
2,4-Diaminopyrimidine,3TMS,isomer #2C[Si](C)(C)N=C1C=CN([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]11599.4Semi standard non polar33892256
2,4-Diaminopyrimidine,3TMS,isomer #2C[Si](C)(C)N=C1C=CN([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]11817.7Standard non polar33892256
2,4-Diaminopyrimidine,3TMS,isomer #2C[Si](C)(C)N=C1C=CN([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]12263.2Standard polar33892256
2,4-Diaminopyrimidine,3TMS,isomer #3C[Si](C)(C)N=C1C=C[NH]C(=N[Si](C)(C)C)N1[Si](C)(C)C1578.9Semi standard non polar33892256
2,4-Diaminopyrimidine,3TMS,isomer #3C[Si](C)(C)N=C1C=C[NH]C(=N[Si](C)(C)C)N1[Si](C)(C)C1820.7Standard non polar33892256
2,4-Diaminopyrimidine,3TMS,isomer #3C[Si](C)(C)N=C1C=C[NH]C(=N[Si](C)(C)C)N1[Si](C)(C)C2227.3Standard polar33892256
2,4-Diaminopyrimidine,3TMS,isomer #4C[Si](C)(C)N=C1C=CN([Si](C)(C)C)C(=N)N1[Si](C)(C)C1640.2Semi standard non polar33892256
2,4-Diaminopyrimidine,3TMS,isomer #4C[Si](C)(C)N=C1C=CN([Si](C)(C)C)C(=N)N1[Si](C)(C)C1811.6Standard non polar33892256
2,4-Diaminopyrimidine,3TMS,isomer #4C[Si](C)(C)N=C1C=CN([Si](C)(C)C)C(=N)N1[Si](C)(C)C2274.0Standard polar33892256
2,4-Diaminopyrimidine,4TMS,isomer #1C[Si](C)(C)N=C1C=CN([Si](C)(C)C)C(=N[Si](C)(C)C)N1[Si](C)(C)C1780.7Semi standard non polar33892256
2,4-Diaminopyrimidine,4TMS,isomer #1C[Si](C)(C)N=C1C=CN([Si](C)(C)C)C(=N[Si](C)(C)C)N1[Si](C)(C)C1907.5Standard non polar33892256
2,4-Diaminopyrimidine,4TMS,isomer #1C[Si](C)(C)N=C1C=CN([Si](C)(C)C)C(=N[Si](C)(C)C)N1[Si](C)(C)C2073.8Standard polar33892256
2,4-Diaminopyrimidine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1[NH]C=CC(=N)[NH]11727.5Semi standard non polar33892256
2,4-Diaminopyrimidine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1[NH]C=CC(=N)[NH]11732.6Standard non polar33892256
2,4-Diaminopyrimidine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1[NH]C=CC(=N)[NH]12635.1Standard polar33892256
2,4-Diaminopyrimidine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C=CC(=N)[NH]C1=N1859.3Semi standard non polar33892256
2,4-Diaminopyrimidine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C=CC(=N)[NH]C1=N1749.2Standard non polar33892256
2,4-Diaminopyrimidine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C=CC(=N)[NH]C1=N2689.1Standard polar33892256
2,4-Diaminopyrimidine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C1C=C[NH]C(=N)[NH]11694.2Semi standard non polar33892256
2,4-Diaminopyrimidine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C1C=C[NH]C(=N)[NH]11731.5Standard non polar33892256
2,4-Diaminopyrimidine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C1C=C[NH]C(=N)[NH]12671.3Standard polar33892256
2,4-Diaminopyrimidine,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1C(=N)C=C[NH]C1=N1795.6Semi standard non polar33892256
2,4-Diaminopyrimidine,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1C(=N)C=C[NH]C1=N1688.0Standard non polar33892256
2,4-Diaminopyrimidine,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1C(=N)C=C[NH]C1=N2664.8Standard polar33892256
2,4-Diaminopyrimidine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1[NH]C(=N)C=CN1[Si](C)(C)C(C)(C)C2085.2Semi standard non polar33892256
2,4-Diaminopyrimidine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1[NH]C(=N)C=CN1[Si](C)(C)C(C)(C)C2085.2Standard non polar33892256
2,4-Diaminopyrimidine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1[NH]C(=N)C=CN1[Si](C)(C)C(C)(C)C2539.4Standard polar33892256
2,4-Diaminopyrimidine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1C=C[NH]C(=N[Si](C)(C)C(C)(C)C)[NH]11843.7Semi standard non polar33892256
2,4-Diaminopyrimidine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1C=C[NH]C(=N[Si](C)(C)C(C)(C)C)[NH]12060.7Standard non polar33892256
2,4-Diaminopyrimidine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1C=C[NH]C(=N[Si](C)(C)C(C)(C)C)[NH]12552.2Standard polar33892256
2,4-Diaminopyrimidine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C1[NH]C=CC(=N)N1[Si](C)(C)C(C)(C)C1949.8Semi standard non polar33892256
2,4-Diaminopyrimidine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C1[NH]C=CC(=N)N1[Si](C)(C)C(C)(C)C2043.7Standard non polar33892256
2,4-Diaminopyrimidine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C1[NH]C=CC(=N)N1[Si](C)(C)C(C)(C)C2468.0Standard polar33892256
2,4-Diaminopyrimidine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C1C=CN([Si](C)(C)C(C)(C)C)C(=N)[NH]12021.3Semi standard non polar33892256
2,4-Diaminopyrimidine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C1C=CN([Si](C)(C)C(C)(C)C)C(=N)[NH]12070.9Standard non polar33892256
2,4-Diaminopyrimidine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C1C=CN([Si](C)(C)C(C)(C)C)C(=N)[NH]12557.1Standard polar33892256
2,4-Diaminopyrimidine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N1C=CC(=N)N([Si](C)(C)C(C)(C)C)C1=N2096.8Semi standard non polar33892256
2,4-Diaminopyrimidine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N1C=CC(=N)N([Si](C)(C)C(C)(C)C)C1=N2090.3Standard non polar33892256
2,4-Diaminopyrimidine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N1C=CC(=N)N([Si](C)(C)C(C)(C)C)C1=N2451.4Standard polar33892256
2,4-Diaminopyrimidine,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N=C1C=C[NH]C(=N)N1[Si](C)(C)C(C)(C)C1954.4Semi standard non polar33892256
2,4-Diaminopyrimidine,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N=C1C=C[NH]C(=N)N1[Si](C)(C)C(C)(C)C2028.4Standard non polar33892256
2,4-Diaminopyrimidine,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N=C1C=C[NH]C(=N)N1[Si](C)(C)C(C)(C)C2543.5Standard polar33892256
2,4-Diaminopyrimidine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N([Si](C)(C)C(C)(C)C)C=CC(=N)N1[Si](C)(C)C(C)(C)C2302.7Semi standard non polar33892256
2,4-Diaminopyrimidine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N([Si](C)(C)C(C)(C)C)C=CC(=N)N1[Si](C)(C)C(C)(C)C2398.8Standard non polar33892256
2,4-Diaminopyrimidine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N([Si](C)(C)C(C)(C)C)C=CC(=N)N1[Si](C)(C)C(C)(C)C2388.2Standard polar33892256
2,4-Diaminopyrimidine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1C=CN([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)[NH]12231.1Semi standard non polar33892256
2,4-Diaminopyrimidine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1C=CN([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)[NH]12407.4Standard non polar33892256
2,4-Diaminopyrimidine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1C=CN([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)[NH]12481.6Standard polar33892256
2,4-Diaminopyrimidine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C1C=C[NH]C(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2165.1Semi standard non polar33892256
2,4-Diaminopyrimidine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C1C=C[NH]C(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2420.3Standard non polar33892256
2,4-Diaminopyrimidine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C1C=C[NH]C(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2434.4Standard polar33892256
2,4-Diaminopyrimidine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C1C=CN([Si](C)(C)C(C)(C)C)C(=N)N1[Si](C)(C)C(C)(C)C2277.3Semi standard non polar33892256
2,4-Diaminopyrimidine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C1C=CN([Si](C)(C)C(C)(C)C)C(=N)N1[Si](C)(C)C(C)(C)C2409.2Standard non polar33892256
2,4-Diaminopyrimidine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C1C=CN([Si](C)(C)C(C)(C)C)C(=N)N1[Si](C)(C)C(C)(C)C2431.8Standard polar33892256
2,4-Diaminopyrimidine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1C=CN([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2534.6Semi standard non polar33892256
2,4-Diaminopyrimidine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1C=CN([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2668.8Standard non polar33892256
2,4-Diaminopyrimidine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1C=CN([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2423.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Diaminopyrimidine GC-MS (Non-derivatized) - 70eV, Positivesplash10-03xr-9500000000-d0e764e639257576ff462021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Diaminopyrimidine 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 - 2,4-Diaminopyrimidine 10V, Positive-QTOFsplash10-03di-0900000000-f247d2ee5de705515a472021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Diaminopyrimidine 20V, Positive-QTOFsplash10-03di-2900000000-5dc4baadbf511a2506c22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Diaminopyrimidine 40V, Positive-QTOFsplash10-0fr6-9000000000-5c6b886c099df2a363eb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Diaminopyrimidine 10V, Negative-QTOFsplash10-0a4i-3900000000-0085d3badef4bf9ea8832021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Diaminopyrimidine 20V, Negative-QTOFsplash10-05mo-9300000000-bd46faf9c4c7a73028252021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Diaminopyrimidine 40V, Negative-QTOFsplash10-014l-9000000000-0bb6a08f3e67cb348f382021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal 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 ID60756
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2,4-Diaminopyrimidine
METLIN IDNot Available
PubChem Compound67431
PDB IDNot Available
ChEBI ID43745
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 References
  1. 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 ]