3-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 153448846

IUPAC3-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
SMILESCc1c(F)cc(C#N)cc1/N=C1\NC(=O)N(C)C2=NCC(c3cc(F)c(F)c(F)c3)N21
InChIInChI=1S/C20H14F4N6O/c1-9-12(21)3-10(7-25)4-15(9)27-18-28-20(31)29(2)19-26-8-16(30(18)19)11-5-13(22)17(24)14(23)6-11/h3-6,16H,8H2,1-2H3,(H,27,28,31)
InChIKeyKONGNPYZZSDWDG-UHFFFAOYSA-N
MW430.37 g/mol
LogP3.48
Rot. Bonds2

About 3-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

3-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 153448846) has the molecular formula C20H14F4N6O and a molecular weight of 430.37 g/mol. Its IUPAC name is 3-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 Name3-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 CID153448846
Molecular FormulaC20H14F4N6O
Molecular Weight430.37 g/mol
Exact Mass430.12
IUPAC Name3-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
SMILESCc1c(F)cc(C#N)cc1/N=C1\NC(=O)N(C)C2=NCC(c3cc(F)c(F)c(F)c3)N21
InChIInChI=1S/C20H14F4N6O/c1-9-12(21)3-10(7-25)4-15(9)27-18-28-20(31)29(2)19-26-8-16(30(18)19)11-5-13(22)17(24)14(23)6-11/h3-6,16H,8H2,1-2H3,(H,27,28,31)
InChIKeyKONGNPYZZSDWDG-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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Related Compounds

1-Ethyl-6-(4-fluorophenyl)-4-(2,4,5-trimethylphenyl)imino-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
CID 139421638
4-[5-(2,2-Difluoro-3-hydroxypropyl)-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
CID 139421739
4-Methyl-3-[[1-methyl-2-oxo-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]benzonitrile
CID 142331787
4-[5-(3-Hydroxypropyl)-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
CID 142331836
3-Methyl-4-[[1-methyl-2-oxo-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]benzonitrile
CID 146363647
4-Fluoro-3-[[1-methyl-2-oxo-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]benzonitrile
CID 146363650
3-[[6-(3,5-Difluorophenyl)-1-methyl-2-oxo-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]-4-methylbenzonitrile
CID 146363993
3-[[1-(2-Hydroxyethyl)-2-oxo-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]-4-methylbenzonitrile
CID 146363998
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
6-Benzyl-4-(2,5-dimethylphenyl)imino-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
CID 139421404
4-[N-cyano-N'-(3-cyanophenyl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide
CID 59689447
4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3-cyanophenyl)-2-(4-fluorophenyl)piperazine-1-carboxamide
CID 59689573

Frequently Asked Questions

What is the IUPAC name of 3-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 3-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 153448846) is 3-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 3-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 3-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 Cc1c(F)cc(C#N)cc1/N=C1\NC(=O)N(C)C2=NCC(c3cc(F)c(F)c(F)c3)N21.
What is the InChIKey of 3-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 KONGNPYZZSDWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F4N6O/c1-9-12(21)3-10(7-25)4-15(9)27-18-28-20(31)29(2)19-26-8-16(30(18)19)11-5-13(22)17(24)14(23)6-11/h3-6,16H,8H2,1-2H3,(H,27,28,31).
What are the key properties of 3-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?
3-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 3-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 153448846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).