Chemical Properties of 2,4,6(1H,3H,5H)-Pyrimidinetrione, 1,3-diethyl-5-(1-methylbutyl)-5-(2-propenyl)- (CAS 54833-76-0)

InChI

InChI=1S/C16H26N2O3/c1-6-10-12(5)16(11-7-2)13(19)17(8-3)15(21)18(9-4)14(16)20/h7,12H,2,6,8-11H2,1,3-5H3

InChI Key

OMTILYIUEFSYGL-UHFFFAOYSA-N

Formula

C16H26N2O3

SMILES

C=CCC1(C(C)CCC)C(=O)N(CC)C(=O)N(CC)C1=O

Molecular Weight¹

294.39

CAS

54833-76-0

Other Names

• 1,3-Diethyl derivative of secobarbital
• 2,4,6(1H,3H,5H)-Pyrimidinetrione, 1,3-diethyl-5-(1-methylbutyl)-5-
• Diethylsecobarbital
• Secobarbital ethylated
• Secobarbital perethylated
• Secobarbital, 1,3-diethyl

• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
log10WS	-2.95		Relay (1.0) Calculated Property
logPoct/wat	2.816		Crippen Calculated Property
McVol	245.810	ml/mol	McGowan Calculated Property
Inp	[1761.00; 1790.00]
Inp	1761.00		NIST
Inp	1771.00		NIST
Inp	1775.00		NIST
Inp	1790.00		NIST
Tfus	299.65	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Similar Compounds

Find more compounds similar to 2,4,6(1H,3H,5H)-Pyrimidinetrione, 1,3-diethyl-5-(1-methylbutyl)-5-(2-propenyl)-.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• McGowan Method
• NIST Webbook

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