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162214454 molecular structure
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2-[6-oxo-2-(pyridin-3-yl)-1,6-dihydropyrimidin-5-yl]acetic acid

ChemBase ID: 120101
Molecular Formular: C11H9N3O3
Molecular Mass: 231.20746
Monoisotopic Mass: 231.06439116
SMILES and InChIs

SMILES:
[nH]1c(ncc(c1=O)CC(=O)O)c1cnccc1
Canonical SMILES:
OC(=O)Cc1cnc([nH]c1=O)c1cccnc1
InChI:
InChI=1S/C11H9N3O3/c15-9(16)4-8-6-13-10(14-11(8)17)7-2-1-3-12-5-7/h1-3,5-6H,4H2,(H,15,16)(H,13,14,17)
InChIKey:
PQXHMOPMDOFJHD-UHFFFAOYSA-N

Cite this record

CBID:120101 http://www.chembase.cn/molecule-120101.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[6-oxo-2-(pyridin-3-yl)-1,6-dihydropyrimidin-5-yl]acetic acid
IUPAC Traditional name
[4-oxo-2-(pyridin-3-yl)-3H-pyrimidin-5-yl]acetic acid
Synonyms
2-(6-oxo-2-(pyridin-3-yl)-1,6-dihydropyrimidin-5-yl)acetic acid
PubChem SID
162214454
PubChem CID
45490125

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45490125 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.679511  H Acceptors
H Donor LogD (pH = 5.5) -2.308239 
LogD (pH = 7.4) -3.716066  Log P -0.77825385 
Molar Refractivity 58.4868 cm3 Polarizability 22.022655 Å3
Polar Surface Area 91.65 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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