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34126-99-3 molecular structure
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2-methyl-6-(propan-2-yl)pyrimidin-4-ol

ChemBase ID: 57262
Molecular Formular: C8H12N2O
Molecular Mass: 152.19368
Monoisotopic Mass: 152.09496301
SMILES and InChIs

SMILES:
n1c(cc(nc1C)C(C)C)O
Canonical SMILES:
Oc1cc(nc(n1)C)C(C)C
InChI:
InChI=1S/C8H12N2O/c1-5(2)7-4-8(11)10-6(3)9-7/h4-5H,1-3H3,(H,9,10,11)
InChIKey:
BPNVGKGRJUTRJJ-UHFFFAOYSA-N

Cite this record

CBID:57262 http://www.chembase.cn/molecule-57262.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-6-(propan-2-yl)pyrimidin-4-ol
IUPAC Traditional name
6-isopropyl-2-methylpyrimidin-4-ol
Synonyms
6-Isopropyl-2-methylpyrimidin-4-ol
CAS Number
34126-99-3
MDL Number
MFCD08061833
PubChem SID
162062025
PubChem CID
20396000

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 20396000 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.709191  H Acceptors
H Donor LogD (pH = 5.5) 2.287958 
LogD (pH = 7.4) 2.288004  Log P 2.2880065 
Molar Refractivity 43.434 cm3 Polarizability 16.358149 Å3
Polar Surface Area 46.01 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
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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