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20781-06-0 molecular structure
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2,4-diaminopyrimidine-5-carbaldehyde

ChemBase ID: 166669
Molecular Formular: C5H6N4O
Molecular Mass: 138.12734
Monoisotopic Mass: 138.05416083
SMILES and InChIs

SMILES:
c1(cnc(nc1N)N)C=O
Canonical SMILES:
O=Cc1cnc(nc1N)N
InChI:
InChI=1S/C5H6N4O/c6-4-3(2-10)1-8-5(7)9-4/h1-2H,(H4,6,7,8,9)
InChIKey:
GPWNWKWQOLEVEQ-UHFFFAOYSA-N

Cite this record

CBID:166669 http://www.chembase.cn/molecule-166669.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-diaminopyrimidine-5-carbaldehyde
IUPAC Traditional name
2,4-diaminopyrimidine-5-carbaldehyde
Synonyms
2,4-Diamino-5-pyrimidinecarboxaldehyde
2,6-Diamino-5-pyrimidinecarboxaldehyde
NSC 211353
2,4-Diaminopyrimidine-5-carboxaldehyde
CAS Number
20781-06-0
MDL Number
MFCD04973412
PubChem SID
162260802
PubChem CID
309176

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 309176 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.976645  H Acceptors
H Donor LogD (pH = 5.5) -0.82289875 
LogD (pH = 7.4) -0.012539581  Log P 0.027629444 
Molar Refractivity 38.9666 cm3 Polarizability 12.788964 Å3
Polar Surface Area 94.89 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Yellow Solid expand Show data source
Melting Point
274-276°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Purity
95+% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D416750 external link
Intermediate for the preparation of medicines and agrochemicals.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Connolly, C., et al.: Bioorg. Med. Chem. Lett., 7, 2415 (1997)
  • • Otzen, T., et al.: J. Med. Chem., 47, 240 (1997)
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PATENTS

PATENTS

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INTERNET

INTERNET

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