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109831-68-7 molecular structure
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4,6-diaminopyrimidine-5-carbaldehyde

ChemBase ID: 804320
Molecular Formular: C5H6N4O
Molecular Mass: 138.12734
Monoisotopic Mass: 138.05416083
SMILES and InChIs

SMILES:
c1(c(ncnc1N)N)C=O
Canonical SMILES:
O=Cc1c(N)ncnc1N
InChI:
InChI=1S/C5H6N4O/c6-4-3(1-10)5(7)9-2-8-4/h1-2H,(H4,6,7,8,9)
InChIKey:
ACGOYQVBNIIMJN-UHFFFAOYSA-N

Cite this record

CBID:804320 http://www.chembase.cn/molecule-804320.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,6-diaminopyrimidine-5-carbaldehyde
IUPAC Traditional name
4,6-diaminopyrimidine-5-carbaldehyde
Synonyms
4,6-DIAMINOPYRIMIDINE-5-CARBALDEHYDE
CAS Number
109831-68-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O21243 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O21243 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.734415  H Acceptors
H Donor LogD (pH = 5.5) -0.4844322 
LogD (pH = 7.4) 0.53046197  Log P 0.59330094 
Molar Refractivity 39.3341 cm3 Polarizability 12.786503 Å3
Polar Surface Area 94.89 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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