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15043-03-5 molecular structure
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6-ethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

ChemBase ID: 54650
Molecular Formular: C6H8N2O2
Molecular Mass: 140.13992
Monoisotopic Mass: 140.05857751
SMILES and InChIs

SMILES:
[nH]1c(=O)[nH]c(cc1=O)CC
Canonical SMILES:
CCc1cc(=O)[nH]c(=O)[nH]1
InChI:
InChI=1S/C6H8N2O2/c1-2-4-3-5(9)8-6(10)7-4/h3H,2H2,1H3,(H2,7,8,9,10)
InChIKey:
JKUXMZDHLUUPGG-UHFFFAOYSA-N

Cite this record

CBID:54650 http://www.chembase.cn/molecule-54650.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-ethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
IUPAC Traditional name
6-ethyl-1,3-dihydropyrimidine-2,4-dione
Synonyms
6-Ethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
CAS Number
15043-03-5
MDL Number
MFCD18377697
PubChem SID
162059413
PubChem CID
246001

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 246001 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.035473  H Acceptors
H Donor LogD (pH = 5.5) -0.13070841 
LogD (pH = 7.4) -0.13168861  Log P -0.1306959 
Molar Refractivity 36.3124 cm3 Polarizability 13.29664 Å3
Polar Surface Area 58.2 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
207 - 209 °C expand Show data source
207-209°C expand Show data source
Storage Warning
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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