4-[(4-fluorophenyl)methylimino]-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one

C19H15F4N5O — CID 139421326

IUPAC4-[(4-fluorophenyl)methylimino]-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
SMILESCN1C(=O)N/C(=N\Cc2ccc(F)cc2)N2C1=NCC2c1cc(F)c(F)c(F)c1
InChIInChI=1S/C19H15F4N5O/c1-27-18-25-9-15(11-6-13(21)16(23)14(22)7-11)28(18)17(26-19(27)29)24-8-10-2-4-12(20)5-3-10/h2-7,15H,8-9H2,1H3,(H,24,26,29)
InChIKeyGBRRZXPLFLZCDX-UHFFFAOYSA-N
MW405.36 g/mol
LogP3.17
Rot. Bonds3

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

4-[(4-fluorophenyl)methylimino]-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one (PubChem CID 139421326) has the molecular formula C19H15F4N5O and a molecular weight of 405.36 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methylimino]-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methylimino]-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
PubChem CID139421326
Molecular FormulaC19H15F4N5O
Molecular Weight405.36 g/mol
Exact Mass405.12
IUPAC Name4-[(4-fluorophenyl)methylimino]-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
SMILESCN1C(=O)N/C(=N\Cc2ccc(F)cc2)N2C1=NCC2c1cc(F)c(F)c(F)c1
InChIInChI=1S/C19H15F4N5O/c1-27-18-25-9-15(11-6-13(21)16(23)14(22)7-11)28(18)17(26-19(27)29)24-8-10-2-4-12(20)5-3-10/h2-7,15H,8-9H2,1H3,(H,24,26,29)
InChIKeyGBRRZXPLFLZCDX-UHFFFAOYSA-N
XLogP3.17
TPSA60.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.36
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-Benzylimino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
CID 146364023
4-Ethylimino-6-(4-fluorophenyl)-1,3,5-triazinan-2-one
CID 136728217
4-[(3-Fluorophenyl)methylimino]-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
CID 139421242
4-[(2-Fluorophenyl)methylimino]-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
CID 139421352
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
4-(4-Fluorophenyl)-6-propylimino-1,3,5-triazinan-2-one
CID 137129944
1-(2-(5-Benzyl-1-(4-fluorobenzyl)-4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazin-2-ylamino)ethyl)guanidine
CID 11950301
1-Cyclohexyl-3-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]urea
CID 18578170
N-[(3-Fluorophenyl)methyl]-4-{3-methyl-2H,3H-imidazo[1,2-C]pyrimidin-7-YL}piperazine-1-carboxamide
CID 53184244
4-(2-ethyl-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)-N-(4-fluorobenzyl)tetrahydro-1(2H)-pyrazinecarboxamide
CID 53184332
"4-(2-ethyl-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)-N-(3-fluorobenzyl)tetrahydro-1(2H)-pyrazinecarboxamide"
CID 87052650
N-[(2-fluorophenyl)methyl]-4-(1-phenylethyl)piperazine-1-carboxamide
CID 46100852

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methylimino]-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
The IUPAC name of 4-[(4-fluorophenyl)methylimino]-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one (CID 139421326) is 4-[(4-fluorophenyl)methylimino]-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one.
What is the SMILES notation for 4-[(4-fluorophenyl)methylimino]-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
The canonical SMILES for 4-[(4-fluorophenyl)methylimino]-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one is CN1C(=O)N/C(=N\Cc2ccc(F)cc2)N2C1=NCC2c1cc(F)c(F)c(F)c1.
What is the InChIKey of 4-[(4-fluorophenyl)methylimino]-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
The InChIKey is GBRRZXPLFLZCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F4N5O/c1-27-18-25-9-15(11-6-13(21)16(23)14(22)7-11)28(18)17(26-19(27)29)24-8-10-2-4-12(20)5-3-10/h2-7,15H,8-9H2,1H3,(H,24,26,29).
What are the key properties of 4-[(4-fluorophenyl)methylimino]-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
4-[(4-fluorophenyl)methylimino]-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one has a molecular weight of 405.36 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methylimino]-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one is sourced from PubChem (CID 139421326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).