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162214424 molecular structure
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2-[6-oxo-2-(propan-2-yl)-1,6-dihydropyrimidin-5-yl]acetic acid

ChemBase ID: 120071
Molecular Formular: C9H12N2O3
Molecular Mass: 196.20318
Monoisotopic Mass: 196.08479225
SMILES and InChIs

SMILES:
[nH]1c(=O)c(cnc1C(C)C)CC(=O)O
Canonical SMILES:
CC(c1ncc(c(=O)[nH]1)CC(=O)O)C
InChI:
InChI=1S/C9H12N2O3/c1-5(2)8-10-4-6(3-7(12)13)9(14)11-8/h4-5H,3H2,1-2H3,(H,12,13)(H,10,11,14)
InChIKey:
WBDAVCGHXILSNU-UHFFFAOYSA-N

Cite this record

CBID:120071 http://www.chembase.cn/molecule-120071.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[6-oxo-2-(propan-2-yl)-1,6-dihydropyrimidin-5-yl]acetic acid
IUPAC Traditional name
(2-isopropyl-4-oxo-3H-pyrimidin-5-yl)acetic acid
Synonyms
2-(2-isopropyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetic acid
PubChem SID
162214424
PubChem CID
49651897

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 49651897 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.252201  H Acceptors
H Donor LogD (pH = 5.5) -1.0153632 
LogD (pH = 7.4) -2.7431715  Log P 0.25431556 
Molar Refractivity 49.1746 cm3 Polarizability 18.866688 Å3
Polar Surface Area 78.76 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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INTERNET

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