5-[1-butyl-2-methyl-6-(trifluoromethyl)-4-pyridinylidene]-1,3-diazinane-2,4,6-trione

C15H16F3N3O3 — CID 3348842

IUPAC5-[1-butyl-2-methyl-6-(trifluoromethyl)-4-pyridinylidene]-1,3-diazinane-2,4,6-trione
SMILESCCCCN1C(C)=CC(=C2C(=O)NC(=O)NC2=O)C=C1C(F)(F)F
InChIInChI=1S/C15H16F3N3O3/c1-3-4-5-21-8(2)6-9(7-10(21)15(16,17)18)11-12(22)19-14(24)20-13(11)23/h6-7H,3-5H2,1-2H3,(H2,19,20,22,23,24)
InChIKeyLBLYRGKHJVEJNC-UHFFFAOYSA-N
MW343.31 g/mol
LogP2.11
Rot. Bonds3

About 5-[1-butyl-2-methyl-6-(trifluoromethyl)-4-pyridinylidene]-1,3-diazinane-2,4,6-trione

5-[1-butyl-2-methyl-6-(trifluoromethyl)-4-pyridinylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 3348842) has the molecular formula C15H16F3N3O3 and a molecular weight of 343.31 g/mol. Its IUPAC name is 5-[1-butyl-2-methyl-6-(trifluoromethyl)-4-pyridinylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[1-butyl-2-methyl-6-(trifluoromethyl)-4-pyridinylidene]-1,3-diazinane-2,4,6-trione
PubChem CID3348842
Molecular FormulaC15H16F3N3O3
Molecular Weight343.31 g/mol
Exact Mass343.11
IUPAC Name5-[1-butyl-2-methyl-6-(trifluoromethyl)-4-pyridinylidene]-1,3-diazinane-2,4,6-trione
SMILESCCCCN1C(C)=CC(=C2C(=O)NC(=O)NC2=O)C=C1C(F)(F)F
InChIInChI=1S/C15H16F3N3O3/c1-3-4-5-21-8(2)6-9(7-10(21)15(16,17)18)11-12(22)19-14(24)20-13(11)23/h6-7H,3-5H2,1-2H3,(H2,19,20,22,23,24)
InChIKeyLBLYRGKHJVEJNC-UHFFFAOYSA-N
XLogP2.11
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-butyl-2-methyl-6-(trifluoromethyl)-4-pyridinylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[1-butyl-2-methyl-6-(trifluoromethyl)-4-pyridinylidene]-1,3-diazinane-2,4,6-trione (CID 3348842) is 5-[1-butyl-2-methyl-6-(trifluoromethyl)-4-pyridinylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[1-butyl-2-methyl-6-(trifluoromethyl)-4-pyridinylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[1-butyl-2-methyl-6-(trifluoromethyl)-4-pyridinylidene]-1,3-diazinane-2,4,6-trione is CCCCN1C(C)=CC(=C2C(=O)NC(=O)NC2=O)C=C1C(F)(F)F.
What is the InChIKey of 5-[1-butyl-2-methyl-6-(trifluoromethyl)-4-pyridinylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is LBLYRGKHJVEJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O3/c1-3-4-5-21-8(2)6-9(7-10(21)15(16,17)18)11-12(22)19-14(24)20-13(11)23/h6-7H,3-5H2,1-2H3,(H2,19,20,22,23,24).
What are the key properties of 5-[1-butyl-2-methyl-6-(trifluoromethyl)-4-pyridinylidene]-1,3-diazinane-2,4,6-trione?
5-[1-butyl-2-methyl-6-(trifluoromethyl)-4-pyridinylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 343.31 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-butyl-2-methyl-6-(trifluoromethyl)-4-pyridinylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3348842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).