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6957-86-4 molecular structure
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2-amino-6-methyl-5-(prop-2-en-1-yl)pyrimidin-4-ol

ChemBase ID: 34158
Molecular Formular: C8H11N3O
Molecular Mass: 165.19244
Monoisotopic Mass: 165.09021199
SMILES and InChIs

SMILES:
c1(nc(nc(c1CC=C)C)N)O
Canonical SMILES:
C=CCc1c(C)nc(nc1O)N
InChI:
InChI=1S/C8H11N3O/c1-3-4-6-5(2)10-8(9)11-7(6)12/h3H,1,4H2,2H3,(H3,9,10,11,12)
InChIKey:
GHNPMIYKCHMCDS-UHFFFAOYSA-N

Cite this record

CBID:34158 http://www.chembase.cn/molecule-34158.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-6-methyl-5-(prop-2-en-1-yl)pyrimidin-4-ol
IUPAC Traditional name
2-amino-6-methyl-5-(prop-2-en-1-yl)pyrimidin-4-ol
Synonyms
5-Allyl-2-amino-6-methylpyrimidin-4-ol
5-allyl-2-amino-6-methyl-4-pyrimidinol
5-Allyl-2-amino-4-hydroxy-6-methylpyrimidine
CAS Number
6957-86-4
MDL Number
MFCD00269503
PubChem SID
160997465
PubChem CID
248387

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 248387 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.995355  H Acceptors
H Donor LogD (pH = 5.5) 1.4200146 
LogD (pH = 7.4) 1.4204179  Log P 1.4204286 
Molar Refractivity 48.5419 cm3 Polarizability 17.33704 Å3
Polar Surface Area 72.03 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
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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