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

C18H14F3N3O3 — CID 1318547

IUPAC5-[1-benzyl-2-methyl-6-(trifluoromethyl)-4-pyridinylidene]-1,3-diazinane-2,4,6-trione
SMILESCC1=CC(=C2C(=O)NC(=O)NC2=O)C=C(C(F)(F)F)N1Cc1ccccc1
InChIInChI=1S/C18H14F3N3O3/c1-10-7-12(14-15(25)22-17(27)23-16(14)26)8-13(18(19,20)21)24(10)9-11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H2,22,23,25,26,27)
InChIKeySPYNGOGANWGWIE-UHFFFAOYSA-N
MW377.32 g/mol
LogP2.51
Rot. Bonds2

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

5-[1-benzyl-2-methyl-6-(trifluoromethyl)-4-pyridinylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 1318547) has the molecular formula C18H14F3N3O3 and a molecular weight of 377.32 g/mol. Its IUPAC name is 5-[1-benzyl-2-methyl-6-(trifluoromethyl)-4-pyridinylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[1-benzyl-2-methyl-6-(trifluoromethyl)-4-pyridinylidene]-1,3-diazinane-2,4,6-trione
PubChem CID1318547
Molecular FormulaC18H14F3N3O3
Molecular Weight377.32 g/mol
Exact Mass377.10
IUPAC Name5-[1-benzyl-2-methyl-6-(trifluoromethyl)-4-pyridinylidene]-1,3-diazinane-2,4,6-trione
SMILESCC1=CC(=C2C(=O)NC(=O)NC2=O)C=C(C(F)(F)F)N1Cc1ccccc1
InChIInChI=1S/C18H14F3N3O3/c1-10-7-12(14-15(25)22-17(27)23-16(14)26)8-13(18(19,20)21)24(10)9-11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H2,22,23,25,26,27)
InChIKeySPYNGOGANWGWIE-UHFFFAOYSA-N
XLogP2.51
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.32
LogP ≤ 52.51
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-benzyl-2-methyl-6-(trifluoromethyl)-4-pyridinylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[1-benzyl-2-methyl-6-(trifluoromethyl)-4-pyridinylidene]-1,3-diazinane-2,4,6-trione (CID 1318547) is 5-[1-benzyl-2-methyl-6-(trifluoromethyl)-4-pyridinylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[1-benzyl-2-methyl-6-(trifluoromethyl)-4-pyridinylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[1-benzyl-2-methyl-6-(trifluoromethyl)-4-pyridinylidene]-1,3-diazinane-2,4,6-trione is CC1=CC(=C2C(=O)NC(=O)NC2=O)C=C(C(F)(F)F)N1Cc1ccccc1.
What is the InChIKey of 5-[1-benzyl-2-methyl-6-(trifluoromethyl)-4-pyridinylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is SPYNGOGANWGWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O3/c1-10-7-12(14-15(25)22-17(27)23-16(14)26)8-13(18(19,20)21)24(10)9-11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H2,22,23,25,26,27).
What are the key properties of 5-[1-benzyl-2-methyl-6-(trifluoromethyl)-4-pyridinylidene]-1,3-diazinane-2,4,6-trione?
5-[1-benzyl-2-methyl-6-(trifluoromethyl)-4-pyridinylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 377.32 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-benzyl-2-methyl-6-(trifluoromethyl)-4-pyridinylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1318547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).