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374067-80-8 molecular structure
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4-[(4-hydroxy-6-oxo-1,6-dihydropyrimidin-2-yl)amino]benzonitrile

ChemBase ID: 291230
Molecular Formular: C11H8N4O2
Molecular Mass: 228.20682
Monoisotopic Mass: 228.06472552
SMILES and InChIs

SMILES:
N#Cc1ccc(Nc2nc(O)cc(=O)[nH]2)cc1
Canonical SMILES:
N#Cc1ccc(cc1)Nc1nc(O)cc(=O)[nH]1
InChI:
InChI=1S/C11H8N4O2/c12-6-7-1-3-8(4-2-7)13-11-14-9(16)5-10(17)15-11/h1-5H,(H3,13,14,15,16,17)
InChIKey:
HJFLUKUOXWTIBQ-UHFFFAOYSA-N

Cite this record

CBID:291230 http://www.chembase.cn/molecule-291230.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(4-hydroxy-6-oxo-1,6-dihydropyrimidin-2-yl)amino]benzonitrile
IUPAC Traditional name
4-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile
Synonyms
4-((4-Hydroxy-6-oxo-1,6-dihydropyrimidin-2-yl)amino)benzonitrile
CAS Number
374067-80-8
MDL Number
MFCD17015090
PubChem SID
180676761
PubChem CID
45486744

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD230935 Please log in.
Data Source Data ID
PubChem 45486744 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.703522  H Acceptors
H Donor LogD (pH = 5.5) 1.1792163 
LogD (pH = 7.4) -0.3087139  Log P 1.3906928 
Molar Refractivity 71.4816 cm3 Polarizability 22.288738 Å3
Polar Surface Area 97.51 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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