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MFCD00794095 molecular structure
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4-hydroxy-6-(3-methoxyphenyl)-2-phenylpyrimidine-5-carbonitrile

ChemBase ID: 39997
Molecular Formular: C18H13N3O2
Molecular Mass: 303.31472
Monoisotopic Mass: 303.10077667
SMILES and InChIs

SMILES:
c1(c(nc(nc1O)c1ccccc1)c1cc(OC)ccc1)C#N
Canonical SMILES:
N#Cc1c(O)nc(nc1c1cccc(c1)OC)c1ccccc1
InChI:
InChI=1S/C18H13N3O2/c1-23-14-9-5-8-13(10-14)16-15(11-19)18(22)21-17(20-16)12-6-3-2-4-7-12/h2-10H,1H3,(H,20,21,22)
InChIKey:
MNNMAWAAVPQIBU-UHFFFAOYSA-N

Cite this record

CBID:39997 http://www.chembase.cn/molecule-39997.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-hydroxy-6-(3-methoxyphenyl)-2-phenylpyrimidine-5-carbonitrile
IUPAC Traditional name
4-hydroxy-6-(3-methoxyphenyl)-2-phenylpyrimidine-5-carbonitrile
Synonyms
4-Hydroxy-6-(3-methoxyphenyl)-2-phenyl-5-pyrimidinecarbonitrile
MDL Number
MFCD00794095
PubChem SID
161003304
PubChem CID
2767110

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2767110 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.726606  H Acceptors
H Donor LogD (pH = 5.5) 4.446581 
LogD (pH = 7.4) 4.4463844  Log P 4.4465833 
Molar Refractivity 97.3768 cm3 Polarizability 34.759686 Å3
Polar Surface Area 79.03 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
271 - 273 °C expand Show data source
271-273°C expand Show data source
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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