5-(4-methylpentyliminomethyl)-1,3-diazinane-2,4,6-trione

C11H17N3O3 — CID 7029623

IUPAC5-(4-methylpentyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESCC(C)CCC/N=C/C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C11H17N3O3/c1-7(2)4-3-5-12-6-8-9(15)13-11(17)14-10(8)16/h6-8H,3-5H2,1-2H3,(H2,13,14,15,16,17)/b12-6+
InChIKeyOBCIGYLJXRCOTM-WUXMJOGZSA-N
MW239.27 g/mol
LogP0.48
Rot. Bonds5

About 5-(4-methylpentyliminomethyl)-1,3-diazinane-2,4,6-trione

5-(4-methylpentyliminomethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 7029623) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 5-(4-methylpentyliminomethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(4-methylpentyliminomethyl)-1,3-diazinane-2,4,6-trione
PubChem CID7029623
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name5-(4-methylpentyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESCC(C)CCC/N=C/C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C11H17N3O3/c1-7(2)4-3-5-12-6-8-9(15)13-11(17)14-10(8)16/h6-8H,3-5H2,1-2H3,(H2,13,14,15,16,17)/b12-6+
InChIKeyOBCIGYLJXRCOTM-WUXMJOGZSA-N
XLogP0.48
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-(Methyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 122496393
5-[[(2S)-butan-2-yl]iminomethyl]-1,3-diazinane-2,4,6-trione
CID 6924062
1,3-Dimethyl-5-(4-methylpentyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7029525
5-(Hexyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7029530
5-(4-Methylpentyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7029544
5-(Butyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7029609
5-[[(2R)-butan-2-yl]iminomethyl]-1,3-diazinane-2,4,6-trione
CID 7029620
5-[3-(Diethylamino)propyliminomethyl]-1,3-diazinane-2,4,6-trione
CID 7059759
Cyclohexyl-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium
CID 7059766
5-(Cyclohexyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7059767
5-(2-Methylpropyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7278514
3-[[(5R)-1-hexyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium
CID 7367050

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylpentyliminomethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(4-methylpentyliminomethyl)-1,3-diazinane-2,4,6-trione (CID 7029623) is 5-(4-methylpentyliminomethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(4-methylpentyliminomethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(4-methylpentyliminomethyl)-1,3-diazinane-2,4,6-trione is CC(C)CCC/N=C/C1C(=O)NC(=O)NC1=O.
What is the InChIKey of 5-(4-methylpentyliminomethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is OBCIGYLJXRCOTM-WUXMJOGZSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-7(2)4-3-5-12-6-8-9(15)13-11(17)14-10(8)16/h6-8H,3-5H2,1-2H3,(H2,13,14,15,16,17)/b12-6+.
What are the key properties of 5-(4-methylpentyliminomethyl)-1,3-diazinane-2,4,6-trione?
5-(4-methylpentyliminomethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 239.27 g/mol, XLogP of 0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylpentyliminomethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7029623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).