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

C11H16N2O3 — CID 8275

💊View drug profile → talbutal
IUPAC5-butan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCC1(C(C)CC)C(=O)NC(=O)NC1=O
InChIInChI=1S/C11H16N2O3/c1-4-6-11(7(3)5-2)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)
InChIKeyBJVVMKUXKQHWJK-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.96
Rot. Bonds4

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

5-butan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione (PubChem CID 8275) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 5-butan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-butan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
PubChem CID8275
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name5-butan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCC1(C(C)CC)C(=O)NC(=O)NC1=O
InChIInChI=1S/C11H16N2O3/c1-4-6-11(7(3)5-2)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)
InChIKeyBJVVMKUXKQHWJK-UHFFFAOYSA-N
XLogP0.96
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-butan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Secobarbital
CID 5193
Butabarbital
CID 2479
Butalbital
CID 2481
Aprobarbital
CID 6464
Methohexital
CID 9034
Allobarbital
CID 5842
Thiamylal
CID 3032285
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(2-propenyl)-
CID 48542
Secobarbital Sodium
CID 14148199
Cyclopentobarbital
CID 6454
5-(2-Bromo-2-propen-1-yl)-5-(1-methylpropyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 14362
Crotarbital
CID 5364821

Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-butan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione (CID 8275) is 5-butan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-butan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-butan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione is C=CCC1(C(C)CC)C(=O)NC(=O)NC1=O.
What is the InChIKey of 5-butan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The InChIKey is BJVVMKUXKQHWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-4-6-11(7(3)5-2)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16).
What are the key properties of 5-butan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione?
5-butan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione has a molecular weight of 224.26 g/mol, XLogP of 0.96, 4 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-prop-2-enyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 8275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).