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MFCD00794103 molecular structure
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4-(4-fluorophenyl)-6-hydroxy-2-phenylpyrimidine-5-carbonitrile

ChemBase ID: 40000
Molecular Formular: C17H10FN3O
Molecular Mass: 291.2792032
Monoisotopic Mass: 291.08079018
SMILES and InChIs

SMILES:
c1(c(nc(nc1O)c1ccccc1)c1ccc(cc1)F)C#N
Canonical SMILES:
N#Cc1c(O)nc(nc1c1ccc(cc1)F)c1ccccc1
InChI:
InChI=1S/C17H10FN3O/c18-13-8-6-11(7-9-13)15-14(10-19)17(22)21-16(20-15)12-4-2-1-3-5-12/h1-9H,(H,20,21,22)
InChIKey:
LLMSUJXULUWKCE-UHFFFAOYSA-N

Cite this record

CBID:40000 http://www.chembase.cn/molecule-40000.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-fluorophenyl)-6-hydroxy-2-phenylpyrimidine-5-carbonitrile
IUPAC Traditional name
4-(4-fluorophenyl)-6-hydroxy-2-phenylpyrimidine-5-carbonitrile
Synonyms
4-(4-Fluorophenyl)-6-hydroxy-2-phenyl-5-pyrimidinecarbonitrile
4-(4-Fluorophenyl)-6-hydroxy-2-phenylpyrimidine-5-carbonitrile
MDL Number
MFCD00794103
PubChem SID
161003307
PubChem CID
2767122

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2767122 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.738202  H Acceptors
H Donor LogD (pH = 5.5) 4.7896357 
LogD (pH = 7.4) 4.7894444  Log P 4.789638 
Molar Refractivity 91.13 cm3 Polarizability 31.862457 Å3
Polar Surface Area 69.8 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
330 °C expand Show data source
330°C expand Show data source
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
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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