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22715-27-1 molecular structure
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pyrimidine-2,5-diamine

ChemBase ID: 67718
Molecular Formular: C4H6N4
Molecular Mass: 110.11724
Monoisotopic Mass: 110.05924621
SMILES and InChIs

SMILES:
c1(ncc(cn1)N)N
Canonical SMILES:
Nc1ncc(cn1)N
InChI:
InChI=1S/C4H6N4/c5-3-1-7-4(6)8-2-3/h1-2H,5H2,(H2,6,7,8)
InChIKey:
DNACGYGXUFTEHO-UHFFFAOYSA-N

Cite this record

CBID:67718 http://www.chembase.cn/molecule-67718.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pyrimidine-2,5-diamine
IUPAC Traditional name
pyrimidine-2,5-diamine
Synonyms
2,5-Diaminepyrimidine
CAS Number
22715-27-1
MDL Number
MFCD00129726
PubChem SID
162033453
PubChem CID
229075

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 229075 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.395308  H Acceptors
H Donor LogD (pH = 5.5) -0.9391818 
LogD (pH = 7.4) -0.92945594  Log P -0.9293304 
Molar Refractivity 32.0691 cm3 Polarizability 10.844469 Å3
Polar Surface Area 77.82 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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