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3240-72-0 molecular structure
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diaminopyrimidine-2,4-diol

ChemBase ID: 67389
Molecular Formular: C4H6N4O2
Molecular Mass: 142.11604
Monoisotopic Mass: 142.04907545
SMILES and InChIs

SMILES:
c1(nc(c(c(n1)N)N)O)O
Canonical SMILES:
Oc1nc(N)c(c(n1)O)N
InChI:
InChI=1S/C4H6N4O2/c5-1-2(6)7-4(10)8-3(1)9/h5H2,(H4,6,7,8,9,10)
InChIKey:
BBTNLADSUVOPPN-UHFFFAOYSA-N

Cite this record

CBID:67389 http://www.chembase.cn/molecule-67389.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
diaminopyrimidine-2,4-diol
IUPAC Traditional name
diaminopyrimidine-2,4-diol
Synonyms
5,6-Diamino-2,4-dihydroxypyrimidine
5,6-Diaminopyrimidine-2,4-diol
CAS Number
3240-72-0
MDL Number
MFCD00016632
PubChem SID
162033124
PubChem CID
76726

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 76726 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.194001  H Acceptors
H Donor LogD (pH = 5.5) -0.347552 
LogD (pH = 7.4) -0.3475468  Log P -0.347546 
Molar Refractivity 36.6579 cm3 Polarizability 12.206718 Å3
Polar Surface Area 118.28 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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