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5734-66-7 molecular structure
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2-amino-6-ethylpyrimidin-4-ol

ChemBase ID: 34102
Molecular Formular: C6H9N3O
Molecular Mass: 139.15516
Monoisotopic Mass: 139.07456192
SMILES and InChIs

SMILES:
c1(nc(nc(c1)CC)N)O
Canonical SMILES:
CCc1cc(O)nc(n1)N
InChI:
InChI=1S/C6H9N3O/c1-2-4-3-5(10)9-6(7)8-4/h3H,2H2,1H3,(H3,7,8,9,10)
InChIKey:
QDSSWFSXBZSFQO-UHFFFAOYSA-N

Cite this record

CBID:34102 http://www.chembase.cn/molecule-34102.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-6-ethylpyrimidin-4-ol
IUPAC Traditional name
2-amino-6-ethylpyrimidin-4-ol
Synonyms
2-Amino-6-ethylpyrimidin-4-ol
2-Amino-6-ethylpyrimidin-4-ol
2-Amino-6-ethyl-4-hydroxypyrimidine
CAS Number
5734-66-7
MDL Number
MFCD10698994
PubChem SID
160997409
PubChem CID
11446372

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11446372 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.151407  H Acceptors
H Donor LogD (pH = 5.5) 1.0219574 
LogD (pH = 7.4) 1.0223875  Log P 1.0223937 
Molar Refractivity 38.8815 cm3 Polarizability 13.919133 Å3
Polar Surface Area 72.03 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
249-251°C expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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