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

C10H16N2O3 — CID 2479

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IUPAC5-butan-2-yl-5-ethyl-1,3-diazinane-2,4,6-trione
SMILESCCC(C)C1(CC)C(=O)NC(=O)NC1=O
InChIInChI=1S/C10H16N2O3/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)
InChIKeyZRIHAIZYIMGOAB-UHFFFAOYSA-N
MW212.25 g/mol
LogP0.79
Rot. Bonds3

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

5-butan-2-yl-5-ethyl-1,3-diazinane-2,4,6-trione (PubChem CID 2479) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is 5-butan-2-yl-5-ethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-butan-2-yl-5-ethyl-1,3-diazinane-2,4,6-trione
PubChem CID2479
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Name5-butan-2-yl-5-ethyl-1,3-diazinane-2,4,6-trione
SMILESCCC(C)C1(CC)C(=O)NC(=O)NC1=O
InChIInChI=1S/C10H16N2O3/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)
InChIKeyZRIHAIZYIMGOAB-UHFFFAOYSA-N
XLogP0.79
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.79
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
Talbutal
CID 8275
Pentobarbital
CID 4737
Barbital
CID 2294
Thiopental
CID 3000715
Butobarbital
CID 6473
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
Vinylbital
CID 72135
Amylbarbital
CID 66994
5-Butyl barbituric acid
CID 74771

Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-5-ethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-butan-2-yl-5-ethyl-1,3-diazinane-2,4,6-trione (CID 2479) is 5-butan-2-yl-5-ethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-butan-2-yl-5-ethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-butan-2-yl-5-ethyl-1,3-diazinane-2,4,6-trione is CCC(C)C1(CC)C(=O)NC(=O)NC1=O.
What is the InChIKey of 5-butan-2-yl-5-ethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is ZRIHAIZYIMGOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15).
What are the key properties of 5-butan-2-yl-5-ethyl-1,3-diazinane-2,4,6-trione?
5-butan-2-yl-5-ethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 212.25 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-5-ethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).