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

C14H14F3N3O3 — CID 2244067

IUPAC5-[2-methyl-1-propan-2-yl-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)N1C(C)C
InChIInChI=1S/C14H14F3N3O3/c1-6(2)20-7(3)4-8(5-9(20)14(15,16)17)10-11(21)18-13(23)19-12(10)22/h4-6H,1-3H3,(H2,18,19,21,22,23)
InChIKeyZNWPRAYOWJVCQE-UHFFFAOYSA-N
MW329.28 g/mol
LogP1.72
Rot. Bonds1

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

5-[2-methyl-1-propan-2-yl-6-(trifluoromethyl)-4-pyridinylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 2244067) has the molecular formula C14H14F3N3O3 and a molecular weight of 329.28 g/mol. Its IUPAC name is 5-[2-methyl-1-propan-2-yl-6-(trifluoromethyl)-4-pyridinylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[2-methyl-1-propan-2-yl-6-(trifluoromethyl)-4-pyridinylidene]-1,3-diazinane-2,4,6-trione
PubChem CID2244067
Molecular FormulaC14H14F3N3O3
Molecular Weight329.28 g/mol
Exact Mass329.10
IUPAC Name5-[2-methyl-1-propan-2-yl-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)N1C(C)C
InChIInChI=1S/C14H14F3N3O3/c1-6(2)20-7(3)4-8(5-9(20)14(15,16)17)10-11(21)18-13(23)19-12(10)22/h4-6H,1-3H3,(H2,18,19,21,22,23)
InChIKeyZNWPRAYOWJVCQE-UHFFFAOYSA-N
XLogP1.72
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 51.72
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-[2-methyl-1-propan-2-yl-6-(trifluoromethyl)-4-pyridinylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[2-methyl-1-propan-2-yl-6-(trifluoromethyl)-4-pyridinylidene]-1,3-diazinane-2,4,6-trione (CID 2244067) is 5-[2-methyl-1-propan-2-yl-6-(trifluoromethyl)-4-pyridinylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[2-methyl-1-propan-2-yl-6-(trifluoromethyl)-4-pyridinylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[2-methyl-1-propan-2-yl-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)N1C(C)C.
What is the InChIKey of 5-[2-methyl-1-propan-2-yl-6-(trifluoromethyl)-4-pyridinylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is ZNWPRAYOWJVCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O3/c1-6(2)20-7(3)4-8(5-9(20)14(15,16)17)10-11(21)18-13(23)19-12(10)22/h4-6H,1-3H3,(H2,18,19,21,22,23).
What are the key properties of 5-[2-methyl-1-propan-2-yl-6-(trifluoromethyl)-4-pyridinylidene]-1,3-diazinane-2,4,6-trione?
5-[2-methyl-1-propan-2-yl-6-(trifluoromethyl)-4-pyridinylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 329.28 g/mol, XLogP of 1.72, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methyl-1-propan-2-yl-6-(trifluoromethyl)-4-pyridinylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2244067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).