4-[5-(4,5-dihydro-1,3-oxazol-2-yl)-4-fluoro-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one

C22H18F4N6O2 — CID 146363673

IUPAC4-[5-(4,5-dihydro-1,3-oxazol-2-yl)-4-fluoro-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
SMILESCc1cc(F)c(C2=NCCO2)cc1/N=C1\NC(=O)N(C)C2=NCC(c3cc(F)c(F)c(F)c3)N21
InChIInChI=1S/C22H18F4N6O2/c1-10-5-13(23)12(19-27-3-4-34-19)8-16(10)29-20-30-22(33)31(2)21-28-9-17(32(20)21)11-6-14(24)18(26)15(25)7-11/h5-8,17H,3-4,9H2,1-2H3,(H,29,30,33)
InChIKeyHWMNRODRXOPYON-UHFFFAOYSA-N
MW474.42 g/mol
LogP3.38
Rot. Bonds3

About 4-[5-(4,5-dihydro-1,3-oxazol-2-yl)-4-fluoro-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one

4-[5-(4,5-dihydro-1,3-oxazol-2-yl)-4-fluoro-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one (PubChem CID 146363673) has the molecular formula C22H18F4N6O2 and a molecular weight of 474.42 g/mol. Its IUPAC name is 4-[5-(4,5-dihydro-1,3-oxazol-2-yl)-4-fluoro-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one.

Molecular Properties

Compound Name4-[5-(4,5-dihydro-1,3-oxazol-2-yl)-4-fluoro-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
PubChem CID146363673
Molecular FormulaC22H18F4N6O2
Molecular Weight474.42 g/mol
Exact Mass474.14
IUPAC Name4-[5-(4,5-dihydro-1,3-oxazol-2-yl)-4-fluoro-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
SMILESCc1cc(F)c(C2=NCCO2)cc1/N=C1\NC(=O)N(C)C2=NCC(c3cc(F)c(F)c(F)c3)N21
InChIInChI=1S/C22H18F4N6O2/c1-10-5-13(23)12(19-27-3-4-34-19)8-16(10)29-20-30-22(33)31(2)21-28-9-17(32(20)21)11-6-14(24)18(26)15(25)7-11/h5-8,17H,3-4,9H2,1-2H3,(H,29,30,33)
InChIKeyHWMNRODRXOPYON-UHFFFAOYSA-N
XLogP3.38
TPSA81.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.42
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-[5-(4,5-dihydro-1,3-oxazol-2-yl)-4-fluoro-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
The IUPAC name of 4-[5-(4,5-dihydro-1,3-oxazol-2-yl)-4-fluoro-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one (CID 146363673) is 4-[5-(4,5-dihydro-1,3-oxazol-2-yl)-4-fluoro-2-methylphenyl]imino-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-[5-(4,5-dihydro-1,3-oxazol-2-yl)-4-fluoro-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
The canonical SMILES for 4-[5-(4,5-dihydro-1,3-oxazol-2-yl)-4-fluoro-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one is Cc1cc(F)c(C2=NCCO2)cc1/N=C1\NC(=O)N(C)C2=NCC(c3cc(F)c(F)c(F)c3)N21.
What is the InChIKey of 4-[5-(4,5-dihydro-1,3-oxazol-2-yl)-4-fluoro-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
The InChIKey is HWMNRODRXOPYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N6O2/c1-10-5-13(23)12(19-27-3-4-34-19)8-16(10)29-20-30-22(33)31(2)21-28-9-17(32(20)21)11-6-14(24)18(26)15(25)7-11/h5-8,17H,3-4,9H2,1-2H3,(H,29,30,33).
What are the key properties of 4-[5-(4,5-dihydro-1,3-oxazol-2-yl)-4-fluoro-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
4-[5-(4,5-dihydro-1,3-oxazol-2-yl)-4-fluoro-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one has a molecular weight of 474.42 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4,5-dihydro-1,3-oxazol-2-yl)-4-fluoro-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one is sourced from PubChem (CID 146363673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).