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

C18H15F3N4O3 — CID 121000079

IUPAC5-[2-methyl-1-[(3-methyl-4-pyridinyl)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)N1Cc1ccncc1C
InChIInChI=1S/C18H15F3N4O3/c1-9-7-22-4-3-11(9)8-25-10(2)5-12(6-13(25)18(19,20)21)14-15(26)23-17(28)24-16(14)27/h3-7H,8H2,1-2H3,(H2,23,24,26,27,28)
InChIKeyXLACDAHMZIBUQP-UHFFFAOYSA-N
MW392.34 g/mol
LogP2.22
Rot. Bonds2

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

5-[2-methyl-1-[(3-methyl-4-pyridinyl)methyl]-6-(trifluoromethyl)-4-pyridinylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 121000079) has the molecular formula C18H15F3N4O3 and a molecular weight of 392.34 g/mol. Its IUPAC name is 5-[2-methyl-1-[(3-methyl-4-pyridinyl)methyl]-6-(trifluoromethyl)-4-pyridinylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[2-methyl-1-[(3-methyl-4-pyridinyl)methyl]-6-(trifluoromethyl)-4-pyridinylidene]-1,3-diazinane-2,4,6-trione
PubChem CID121000079
Molecular FormulaC18H15F3N4O3
Molecular Weight392.34 g/mol
Exact Mass392.11
IUPAC Name5-[2-methyl-1-[(3-methyl-4-pyridinyl)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)N1Cc1ccncc1C
InChIInChI=1S/C18H15F3N4O3/c1-9-7-22-4-3-11(9)8-25-10(2)5-12(6-13(25)18(19,20)21)14-15(26)23-17(28)24-16(14)27/h3-7H,8H2,1-2H3,(H2,23,24,26,27,28)
InChIKeyXLACDAHMZIBUQP-UHFFFAOYSA-N
XLogP2.22
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.34
LogP ≤ 52.22
H-Bond Donors ≤ 52
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-[2-methyl-1-[(3-methyl-4-pyridinyl)methyl]-6-(trifluoromethyl)-4-pyridinylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[2-methyl-1-[(3-methyl-4-pyridinyl)methyl]-6-(trifluoromethyl)-4-pyridinylidene]-1,3-diazinane-2,4,6-trione (CID 121000079) is 5-[2-methyl-1-[(3-methyl-4-pyridinyl)methyl]-6-(trifluoromethyl)-4-pyridinylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[2-methyl-1-[(3-methyl-4-pyridinyl)methyl]-6-(trifluoromethyl)-4-pyridinylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[2-methyl-1-[(3-methyl-4-pyridinyl)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)N1Cc1ccncc1C.
What is the InChIKey of 5-[2-methyl-1-[(3-methyl-4-pyridinyl)methyl]-6-(trifluoromethyl)-4-pyridinylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is XLACDAHMZIBUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O3/c1-9-7-22-4-3-11(9)8-25-10(2)5-12(6-13(25)18(19,20)21)14-15(26)23-17(28)24-16(14)27/h3-7H,8H2,1-2H3,(H2,23,24,26,27,28).
What are the key properties of 5-[2-methyl-1-[(3-methyl-4-pyridinyl)methyl]-6-(trifluoromethyl)-4-pyridinylidene]-1,3-diazinane-2,4,6-trione?
5-[2-methyl-1-[(3-methyl-4-pyridinyl)methyl]-6-(trifluoromethyl)-4-pyridinylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 392.34 g/mol, XLogP of 2.22, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methyl-1-[(3-methyl-4-pyridinyl)methyl]-6-(trifluoromethyl)-4-pyridinylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 121000079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).