5-ethyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione

C11H18N2O3 — CID 4737

💊View drug profile → pentobarbital
IUPAC5-ethyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione
SMILESCCCC(C)C1(CC)C(=O)NC(=O)NC1=O
InChIInChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)
InChIKeyWEXRUCMBJFQVBZ-UHFFFAOYSA-N
MW226.28 g/mol
LogP1.18
Rot. Bonds4

About 5-ethyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione

5-ethyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione (PubChem CID 4737) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 5-ethyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-ethyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione
PubChem CID4737
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name5-ethyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione
SMILESCCCC(C)C1(CC)C(=O)NC(=O)NC1=O
InChIInChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)
InChIKeyWEXRUCMBJFQVBZ-UHFFFAOYSA-N
XLogP1.18
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Amobarbital
CID 2164
Secobarbital
CID 5193
Thiopental
CID 3000715
Butabarbital
CID 2479
Butobarbital
CID 6473
Secobarbital Sodium
CID 14148199
5-Ethyl-5-(1-methylethyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 6455
5-Ethyl-5-hexyl-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 8942
Propylbarbital
CID 75192
5-((1R)-1-Methylbutyl)-5-(2-propen-1-yl)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 31143
Vinylbital
CID 72135
5-((1S)-1-Methylbutyl)-5-(2-propen-1-yl)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 30019

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-ethyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione (CID 4737) is 5-ethyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-ethyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-ethyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione is CCCC(C)C1(CC)C(=O)NC(=O)NC1=O.
What is the InChIKey of 5-ethyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione?
The InChIKey is WEXRUCMBJFQVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16).
What are the key properties of 5-ethyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione?
5-ethyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione has a molecular weight of 226.28 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 4737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).