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1219561-35-9 molecular structure
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2-cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid

ChemBase ID: 124282
Molecular Formular: C8H8N2O3
Molecular Mass: 180.16072
Monoisotopic Mass: 180.05349213
SMILES and InChIs

SMILES:
c1(c(=O)[nH]c(nc1)C1CC1)C(=O)O
Canonical SMILES:
OC(=O)c1cnc([nH]c1=O)C1CC1
InChI:
InChI=1S/C8H8N2O3/c11-7-5(8(12)13)3-9-6(10-7)4-1-2-4/h3-4H,1-2H2,(H,12,13)(H,9,10,11)
InChIKey:
MXHHAGWGXAVVGK-UHFFFAOYSA-N

Cite this record

CBID:124282 http://www.chembase.cn/molecule-124282.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid
IUPAC Traditional name
2-cyclopropyl-4-oxo-3H-pyrimidine-5-carboxylic acid
Synonyms
2-cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid
2-cyclopropyl-6-oxo-1,6-dihydro-5-pyrimidinecarboxylic acid
CAS Number
1219561-35-9
MDL Number
MFCD18178868
PubChem SID
162218635
PubChem CID
49652006

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 49652006 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7206964  H Acceptors
H Donor LogD (pH = 5.5) -1.920953 
LogD (pH = 7.4) -3.4452784  Log P -0.14204465 
Molar Refractivity 42.8232 cm3 Polarizability 16.343899 Å3
Polar Surface Area 78.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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