5-ethyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione;hydrofluoride

C11H19FN2O3 — CID 70470534

IUPAC5-ethyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione;hydrofluoride
SMILESCCC1(CCC(C)C)C(=O)NC(=O)NC1=O.F
InChIInChI=1S/C11H18N2O3.FH/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);1H
InChIKeyZHWIHOMSDWPFIA-UHFFFAOYSA-N
MW246.28 g/mol
LogP1.34
Rot. Bonds4

About 5-ethyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione;hydrofluoride

5-ethyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione;hydrofluoride (PubChem CID 70470534) has the molecular formula C11H19FN2O3 and a molecular weight of 246.28 g/mol. Its IUPAC name is 5-ethyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione;hydrofluoride.

Molecular Properties

Compound Name5-ethyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione;hydrofluoride
PubChem CID70470534
Molecular FormulaC11H19FN2O3
Molecular Weight246.28 g/mol
Exact Mass246.14
IUPAC Name5-ethyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione;hydrofluoride
SMILESCCC1(CCC(C)C)C(=O)NC(=O)NC1=O.F
InChIInChI=1S/C11H18N2O3.FH/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);1H
InChIKeyZHWIHOMSDWPFIA-UHFFFAOYSA-N
XLogP1.34
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 51.34
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

5-(hydroxymethyl)-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione
CID 14242291
5-(3-fluoropropyl)-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione
CID 89447709
5-ethyl-5-(2-ethyl-5-methylhexyl)-1,3-diazinane-2,4,6-trione
CID 3050733
sodium 5-but-3-enyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione
CID 54606407
sodium 5-ethyl-5-(3-methylbutyl)pyrimidin-3-ide-2,4,6-trione
CID 13389383
5,5-diethyl-1,3-diazinane-2,4,6-trione;hydrochloride
CID 22163315
sodium 5-ethyl-5-(3-methylbutyl)-4,6-dioxo-1H-pyrimidine-2-thiolate
CID 90476454
5-(3-aminopropyl)-5-ethyl-1,3-diazinane-2,4,6-trione
CID 19911803
5-(3-methylbutyl)-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
CID 1224379
5-ethyl-6-imino-5-propyl-1,3-diazinane-2,4-dione
CID 138111717
5-(2-hydroxypropyl)-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 10635924
5-(2-hydroxypropyl)-5-propyl-1,3-diazinane-2,4,6-trione
CID 528894

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione;hydrofluoride?
The IUPAC name of 5-ethyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione;hydrofluoride (CID 70470534) is 5-ethyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione;hydrofluoride.
What is the SMILES notation for 5-ethyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione;hydrofluoride?
The canonical SMILES for 5-ethyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione;hydrofluoride is CCC1(CCC(C)C)C(=O)NC(=O)NC1=O.F.
What is the InChIKey of 5-ethyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione;hydrofluoride?
The InChIKey is ZHWIHOMSDWPFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3.FH/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);1H.
What are the key properties of 5-ethyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione;hydrofluoride?
5-ethyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione;hydrofluoride has a molecular weight of 246.28 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione;hydrofluoride is sourced from PubChem (CID 70470534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).