1-methyl-4-[2-methyl-5-(methyliminomethyl)phenyl]imino-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one

C21H19F3N6O — CID 139421161

IUPAC1-methyl-4-[2-methyl-5-(methyliminomethyl)phenyl]imino-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
SMILESC/N=C/c1ccc(C)c(/N=C2\NC(=O)N(C)C3=NCC(c4cc(F)c(F)c(F)c4)N32)c1
InChIInChI=1S/C21H19F3N6O/c1-11-4-5-12(9-25-2)6-16(11)27-19-28-21(31)29(3)20-26-10-17(30(19)20)13-7-14(22)18(24)15(23)8-13/h4-9,17H,10H2,1-3H3,(H,27,28,31)/b25-9+
InChIKeyUBBMDJLGVRWUCX-YCPBAFNGSA-N
MW428.42 g/mol
LogP3.52
Rot. Bonds3

About 1-methyl-4-[2-methyl-5-(methyliminomethyl)phenyl]imino-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one

1-methyl-4-[2-methyl-5-(methyliminomethyl)phenyl]imino-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one (PubChem CID 139421161) has the molecular formula C21H19F3N6O and a molecular weight of 428.42 g/mol. Its IUPAC name is 1-methyl-4-[2-methyl-5-(methyliminomethyl)phenyl]imino-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one.

Molecular Properties

Compound Name1-methyl-4-[2-methyl-5-(methyliminomethyl)phenyl]imino-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
PubChem CID139421161
Molecular FormulaC21H19F3N6O
Molecular Weight428.42 g/mol
Exact Mass428.16
IUPAC Name1-methyl-4-[2-methyl-5-(methyliminomethyl)phenyl]imino-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
SMILESC/N=C/c1ccc(C)c(/N=C2\NC(=O)N(C)C3=NCC(c4cc(F)c(F)c(F)c4)N32)c1
InChIInChI=1S/C21H19F3N6O/c1-11-4-5-12(9-25-2)6-16(11)27-19-28-21(31)29(3)20-26-10-17(30(19)20)13-7-14(22)18(24)15(23)8-13/h4-9,17H,10H2,1-3H3,(H,27,28,31)/b25-9+
InChIKeyUBBMDJLGVRWUCX-YCPBAFNGSA-N
XLogP3.52
TPSA72.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-methyl-5-(methyliminomethyl)phenyl]imino-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
The IUPAC name of 1-methyl-4-[2-methyl-5-(methyliminomethyl)phenyl]imino-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one (CID 139421161) is 1-methyl-4-[2-methyl-5-(methyliminomethyl)phenyl]imino-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one.
What is the SMILES notation for 1-methyl-4-[2-methyl-5-(methyliminomethyl)phenyl]imino-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
The canonical SMILES for 1-methyl-4-[2-methyl-5-(methyliminomethyl)phenyl]imino-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one is C/N=C/c1ccc(C)c(/N=C2\NC(=O)N(C)C3=NCC(c4cc(F)c(F)c(F)c4)N32)c1.
What is the InChIKey of 1-methyl-4-[2-methyl-5-(methyliminomethyl)phenyl]imino-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
The InChIKey is UBBMDJLGVRWUCX-YCPBAFNGSA-N. The full InChI is InChI=1S/C21H19F3N6O/c1-11-4-5-12(9-25-2)6-16(11)27-19-28-21(31)29(3)20-26-10-17(30(19)20)13-7-14(22)18(24)15(23)8-13/h4-9,17H,10H2,1-3H3,(H,27,28,31)/b25-9+.
What are the key properties of 1-methyl-4-[2-methyl-5-(methyliminomethyl)phenyl]imino-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
1-methyl-4-[2-methyl-5-(methyliminomethyl)phenyl]imino-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one has a molecular weight of 428.42 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-methyl-5-(methyliminomethyl)phenyl]imino-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one is sourced from PubChem (CID 139421161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).