5-butyl-1-ethyl-5-methyl-1,3-diazinane-2,4,6-trione

C11H18N2O3 — CID 45095596

IUPAC5-butyl-1-ethyl-5-methyl-1,3-diazinane-2,4,6-trione
SMILESCCCCC1(C)C(=O)NC(=O)N(CC)C1=O
InChIInChI=1S/C11H18N2O3/c1-4-6-7-11(3)8(14)12-10(16)13(5-2)9(11)15/h4-7H2,1-3H3,(H,12,14,16)
InChIKeyKTDMFFNRHYCSCU-UHFFFAOYSA-N
MW226.28 g/mol
LogP1.28
Rot. Bonds4

About 5-butyl-1-ethyl-5-methyl-1,3-diazinane-2,4,6-trione

5-butyl-1-ethyl-5-methyl-1,3-diazinane-2,4,6-trione (PubChem CID 45095596) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 5-butyl-1-ethyl-5-methyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-butyl-1-ethyl-5-methyl-1,3-diazinane-2,4,6-trione
PubChem CID45095596
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name5-butyl-1-ethyl-5-methyl-1,3-diazinane-2,4,6-trione
SMILESCCCCC1(C)C(=O)NC(=O)N(CC)C1=O
InChIInChI=1S/C11H18N2O3/c1-4-6-7-11(3)8(14)12-10(16)13(5-2)9(11)15/h4-7H2,1-3H3,(H,12,14,16)
InChIKeyKTDMFFNRHYCSCU-UHFFFAOYSA-N
XLogP1.28
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-ethyl-5-methyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-butyl-1-ethyl-5-methyl-1,3-diazinane-2,4,6-trione (CID 45095596) is 5-butyl-1-ethyl-5-methyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-butyl-1-ethyl-5-methyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-butyl-1-ethyl-5-methyl-1,3-diazinane-2,4,6-trione is CCCCC1(C)C(=O)NC(=O)N(CC)C1=O.
What is the InChIKey of 5-butyl-1-ethyl-5-methyl-1,3-diazinane-2,4,6-trione?
The InChIKey is KTDMFFNRHYCSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-4-6-7-11(3)8(14)12-10(16)13(5-2)9(11)15/h4-7H2,1-3H3,(H,12,14,16).
What are the key properties of 5-butyl-1-ethyl-5-methyl-1,3-diazinane-2,4,6-trione?
5-butyl-1-ethyl-5-methyl-1,3-diazinane-2,4,6-trione has a molecular weight of 226.28 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-ethyl-5-methyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 45095596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).