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50628-42-7 molecular structure
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ethyl 1,6-dimethyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate

ChemBase ID: 44098
Molecular Formular: C15H18N2O3
Molecular Mass: 274.31502
Monoisotopic Mass: 274.13174245
SMILES and InChIs

SMILES:
C1(=C(N(C(=O)NC1c1ccccc1)C)C)C(=O)OCC
Canonical SMILES:
CCOC(=O)C1=C(C)N(C)C(=O)NC1c1ccccc1
InChI:
InChI=1S/C15H18N2O3/c1-4-20-14(18)12-10(2)17(3)15(19)16-13(12)11-8-6-5-7-9-11/h5-9,13H,4H2,1-3H3,(H,16,19)
InChIKey:
GRZXAQPDZOWXCI-UHFFFAOYSA-N

Cite this record

CBID:44098 http://www.chembase.cn/molecule-44098.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 1,6-dimethyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
IUPAC Traditional name
ethyl 1,6-dimethyl-2-oxo-4-phenyl-3,4-dihydropyrimidine-5-carboxylate
Synonyms
Ethyl 1,6-dimethyl-2-oxo-4-phenyl-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
ethyl 1,6-dimethyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CAS Number
50628-42-7
MDL Number
MFCD00205132
PubChem SID
162048861
PubChem CID
607408

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 607408 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.454376  H Acceptors
H Donor LogD (pH = 5.5) 1.4639784 
LogD (pH = 7.4) 1.463978  Log P 1.4639784 
Molar Refractivity 76.3306 cm3 Polarizability 29.046402 Å3
Polar Surface Area 58.64 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
175 - 176 °C expand Show data source
175-176°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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