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

C13H12F3N3O4 — CID 2244016

IUPAC5-[1-(2-hydroxyethyl)-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)N1CCO
InChIInChI=1S/C13H12F3N3O4/c1-6-4-7(9-10(21)17-12(23)18-11(9)22)5-8(13(14,15)16)19(6)2-3-20/h4-5,20H,2-3H2,1H3,(H2,17,18,21,22,23)
InChIKeyBJTAIHBOCZLCCU-UHFFFAOYSA-N
MW331.25 g/mol
LogP0.31
Rot. Bonds2

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

5-[1-(2-hydroxyethyl)-2-methyl-6-(trifluoromethyl)-4-pyridinylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 2244016) has the molecular formula C13H12F3N3O4 and a molecular weight of 331.25 g/mol. Its IUPAC name is 5-[1-(2-hydroxyethyl)-2-methyl-6-(trifluoromethyl)-4-pyridinylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[1-(2-hydroxyethyl)-2-methyl-6-(trifluoromethyl)-4-pyridinylidene]-1,3-diazinane-2,4,6-trione
PubChem CID2244016
Molecular FormulaC13H12F3N3O4
Molecular Weight331.25 g/mol
Exact Mass331.08
IUPAC Name5-[1-(2-hydroxyethyl)-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)N1CCO
InChIInChI=1S/C13H12F3N3O4/c1-6-4-7(9-10(21)17-12(23)18-11(9)22)5-8(13(14,15)16)19(6)2-3-20/h4-5,20H,2-3H2,1H3,(H2,17,18,21,22,23)
InChIKeyBJTAIHBOCZLCCU-UHFFFAOYSA-N
XLogP0.31
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.25
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(2-hydroxyethyl)-2-methyl-6-(trifluoromethyl)-4-pyridinylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[1-(2-hydroxyethyl)-2-methyl-6-(trifluoromethyl)-4-pyridinylidene]-1,3-diazinane-2,4,6-trione (CID 2244016) is 5-[1-(2-hydroxyethyl)-2-methyl-6-(trifluoromethyl)-4-pyridinylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[1-(2-hydroxyethyl)-2-methyl-6-(trifluoromethyl)-4-pyridinylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[1-(2-hydroxyethyl)-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)N1CCO.
What is the InChIKey of 5-[1-(2-hydroxyethyl)-2-methyl-6-(trifluoromethyl)-4-pyridinylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is BJTAIHBOCZLCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O4/c1-6-4-7(9-10(21)17-12(23)18-11(9)22)5-8(13(14,15)16)19(6)2-3-20/h4-5,20H,2-3H2,1H3,(H2,17,18,21,22,23).
What are the key properties of 5-[1-(2-hydroxyethyl)-2-methyl-6-(trifluoromethyl)-4-pyridinylidene]-1,3-diazinane-2,4,6-trione?
5-[1-(2-hydroxyethyl)-2-methyl-6-(trifluoromethyl)-4-pyridinylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 331.25 g/mol, XLogP of 0.31, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-hydroxyethyl)-2-methyl-6-(trifluoromethyl)-4-pyridinylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2244016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).