2-fluoro-4-methyl-5-[[1-methyl-2-oxo-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]benzonitrile

C20H14F4N6O — CID 153448853

IUPAC2-fluoro-4-methyl-5-[[1-methyl-2-oxo-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]benzonitrile
SMILESCc1cc(F)c(C#N)cc1/N=C1\NC(=O)N(C)C2=NCC(c3cc(F)c(F)c(F)c3)N21
InChIInChI=1S/C20H14F4N6O/c1-9-3-12(21)11(7-25)6-15(9)27-18-28-20(31)29(2)19-26-8-16(30(18)19)10-4-13(22)17(24)14(23)5-10/h3-6,16H,8H2,1-2H3,(H,27,28,31)
InChIKeyUKKJTTVQLDRPIZ-UHFFFAOYSA-N
MW430.37 g/mol
LogP3.48
Rot. Bonds2

About 2-fluoro-4-methyl-5-[[1-methyl-2-oxo-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]benzonitrile

2-fluoro-4-methyl-5-[[1-methyl-2-oxo-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]benzonitrile (PubChem CID 153448853) has the molecular formula C20H14F4N6O and a molecular weight of 430.37 g/mol. Its IUPAC name is 2-fluoro-4-methyl-5-[[1-methyl-2-oxo-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-methyl-5-[[1-methyl-2-oxo-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]benzonitrile
PubChem CID153448853
Molecular FormulaC20H14F4N6O
Molecular Weight430.37 g/mol
Exact Mass430.12
IUPAC Name2-fluoro-4-methyl-5-[[1-methyl-2-oxo-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]benzonitrile
SMILESCc1cc(F)c(C#N)cc1/N=C1\NC(=O)N(C)C2=NCC(c3cc(F)c(F)c(F)c3)N21
InChIInChI=1S/C20H14F4N6O/c1-9-3-12(21)11(7-25)6-15(9)27-18-28-20(31)29(2)19-26-8-16(30(18)19)10-4-13(22)17(24)14(23)5-10/h3-6,16H,8H2,1-2H3,(H,27,28,31)
InChIKeyUKKJTTVQLDRPIZ-UHFFFAOYSA-N
XLogP3.48
TPSA84.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.37
LogP ≤ 53.48
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 2-fluoro-4-methyl-5-[[1-methyl-2-oxo-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]benzonitrile?
The IUPAC name of 2-fluoro-4-methyl-5-[[1-methyl-2-oxo-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]benzonitrile (CID 153448853) is 2-fluoro-4-methyl-5-[[1-methyl-2-oxo-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]benzonitrile.
What is the SMILES notation for 2-fluoro-4-methyl-5-[[1-methyl-2-oxo-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]benzonitrile?
The canonical SMILES for 2-fluoro-4-methyl-5-[[1-methyl-2-oxo-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]benzonitrile is Cc1cc(F)c(C#N)cc1/N=C1\NC(=O)N(C)C2=NCC(c3cc(F)c(F)c(F)c3)N21.
What is the InChIKey of 2-fluoro-4-methyl-5-[[1-methyl-2-oxo-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]benzonitrile?
The InChIKey is UKKJTTVQLDRPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F4N6O/c1-9-3-12(21)11(7-25)6-15(9)27-18-28-20(31)29(2)19-26-8-16(30(18)19)10-4-13(22)17(24)14(23)5-10/h3-6,16H,8H2,1-2H3,(H,27,28,31).
What are the key properties of 2-fluoro-4-methyl-5-[[1-methyl-2-oxo-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]benzonitrile?
2-fluoro-4-methyl-5-[[1-methyl-2-oxo-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]benzonitrile has a molecular weight of 430.37 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-methyl-5-[[1-methyl-2-oxo-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]benzonitrile is sourced from PubChem (CID 153448853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).