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MFCD00973775 molecular structure
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6-tert-butyl-2-(pyridin-2-yl)pyrimidin-4-ol

ChemBase ID: 90026
Molecular Formular: C13H15N3O
Molecular Mass: 229.2777
Monoisotopic Mass: 229.12151212
SMILES and InChIs

SMILES:
n1c(nc(cc1O)C(C)(C)C)c1ncccc1
Canonical SMILES:
Oc1nc(nc(c1)C(C)(C)C)c1ccccn1
InChI:
InChI=1S/C13H15N3O/c1-13(2,3)10-8-11(17)16-12(15-10)9-6-4-5-7-14-9/h4-8H,1-3H3,(H,15,16,17)
InChIKey:
IAZVVJBYFVNPJJ-UHFFFAOYSA-N

Cite this record

CBID:90026 http://www.chembase.cn/molecule-90026.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-tert-butyl-2-(pyridin-2-yl)pyrimidin-4-ol
IUPAC Traditional name
6-tert-butyl-2-(pyridin-2-yl)pyrimidin-4-ol
Synonyms
4-tert-Butyl-6-hydroxy-2-(2-pyridyl)pyrimidine
MDL Number
MFCD00973775
PubChem SID
162076881
PubChem CID
2735674

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR5800 external link Add to cart Please log in.
Data Source Data ID
PubChem 2735674 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.03579  H Acceptors
H Donor LogD (pH = 5.5) 3.8745658 
LogD (pH = 7.4) 3.874605  Log P 3.8746064 
Molar Refractivity 76.1928 cm3 Polarizability 25.82194 Å3
Polar Surface Area 58.9 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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