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42013-65-0 molecular structure
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5-ethyl-1-(methoxymethyl)-5-phenyl-1,3-diazinane-2,4,6-trione

ChemBase ID: 173044
Molecular Formular: C14H16N2O4
Molecular Mass: 276.28784
Monoisotopic Mass: 276.111007
SMILES and InChIs

SMILES:
C1(C(=O)NC(=O)N(C1=O)COC)(c1ccccc1)CC
Canonical SMILES:
CCC1(C(=O)NC(=O)N(C1=O)COC)c1ccccc1
InChI:
InChI=1S/C14H16N2O4/c1-3-14(10-7-5-4-6-8-10)11(17)15-13(19)16(9-20-2)12(14)18/h4-8H,3,9H2,1-2H3,(H,15,17,19)
InChIKey:
NCBHGFZZIGBMJK-UHFFFAOYSA-N

Cite this record

CBID:173044 http://www.chembase.cn/molecule-173044.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-ethyl-1-(methoxymethyl)-5-phenyl-1,3-diazinane-2,4,6-trione
IUPAC Traditional name
5-ethyl-1-(methoxymethyl)-5-phenyl-1,3-diazinane-2,4,6-trione
Synonyms
5-Ethyl-1-(methoxymethyl)-5-phenyl- 2,4,6(1H,3H,5H)-pyrimidinetrione
1-Methoxymethylphenobarbital
N-Methoxymethyl-5-phenyl-5-ethylbarbituric Acid
N-Methoxymethylphenobarbitone
N-Methoxymethyl Phenobarbital
CAS Number
42013-65-0
PubChem SID
164228954
PubChem CID
39084

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M264540 external link Add to cart
PubChem 39084 external link
Data Source Data ID Price
TRC
M264540 external link Add to cart Please log in.
Data Source Data ID
PubChem 39084 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.3390875  H Acceptors
H Donor LogD (pH = 5.5) 1.6925102 
LogD (pH = 7.4) 1.646404  Log P 1.6931317 
Molar Refractivity 70.496 cm3 Polarizability 27.566952 Å3
Polar Surface Area 75.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M264540 external link
A Phenobarbital derivative. Anticonvulsant.

REFERENCES

REFERENCES

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  • • Hansch, C., et al.: J. Pharm. Sci., 61, 1 (1972)
  • • Andrews, P., et al.: J. Med. Chem., 26, 1223 (1972)
  • • Bikker, J., et al.: Epilepsia, 35, 411 (1972)
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PATENTS

PATENTS

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INTERNET

INTERNET

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