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5-(2H5)ethyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione
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ChemBase ID:
160565
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Molecular Formular:
C11H18N2O3
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Molecular Mass:
226.27222
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Monoisotopic Mass:
226.13174245
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SMILES and InChIs
SMILES:
C1(=O)NC(=O)C(C(=O)N1)(CCC(C)C)CC
Canonical SMILES:
CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
InChI:
InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)
InChIKey:
VIROVYVQCGLCII-UHFFFAOYSA-N
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Cite this record
CBID:160565 http://www.chembase.cn/molecule-160565.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-(2H5)ethyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione
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IUPAC Traditional name
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5-(2H5)ethyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione
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Synonyms
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5-(Ethyl-d5)-5-(3-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
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5-(Ethyl-d5)-5-isopentylbarbituric Acid
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5-Isoamyl-5-(ethyl-d5)barbituric Acid
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Amal-d5
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Amital-d5
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Amobarbitone-d5
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Amospan-d5
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Amybal-d5
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Amylbarbitone-d5
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Amylobarbital-d5
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Amytal-d5
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Barbamyl Acid-d5
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Binoctal-d5
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Dorlotyn-d5
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Ethylisopentylbarbituric Acid-d5
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Eunoctal-d5
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Isopentobarbital-d5
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Mylodorm-d5
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Pentymal-d5
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Schiwanox-d5
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Sednotic-d5
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Somnal-d5
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Sumital-d5
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NSC 32406-d5
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Amobarbital-d5
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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8.484748
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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1.8928068
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LogD (pH = 7.4)
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1.8593216
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Log P
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1.8932513
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Molar Refractivity
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58.0029 cm3
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Polarizability
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22.809618 Å3
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Polar Surface Area
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75.27 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
TRC
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Fliri, A., et al.: J. Med. Chem., 52, 8038 (2009)
- • Licata, S., et al.: Neuropharmacol., 58, 357 (2009)
- • Fourches, D., et al.: Chem. Res. Toxicol., 23, 171 (2009)
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PATENTS
PATENTS
PubChem Patent
Google Patent