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

C20H18F3N5O2 — CID 139421335

IUPAC4-[5-(hydroxymethyl)-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
SMILESCc1ccc(CO)cc1/N=C1\NC(=O)N(C)C2=NCC(c3cc(F)c(F)c(F)c3)N21
InChIInChI=1S/C20H18F3N5O2/c1-10-3-4-11(9-29)5-15(10)25-18-26-20(30)27(2)19-24-8-16(28(18)19)12-6-13(21)17(23)14(22)7-12/h3-7,16,29H,8-9H2,1-2H3,(H,25,26,30)
InChIKeyGLKXOQJPUQCTNJ-UHFFFAOYSA-N
MW417.39 g/mol
LogP2.96
Rot. Bonds3

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

4-[5-(hydroxymethyl)-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one (PubChem CID 139421335) has the molecular formula C20H18F3N5O2 and a molecular weight of 417.39 g/mol. Its IUPAC name is 4-[5-(hydroxymethyl)-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-(hydroxymethyl)-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
PubChem CID139421335
Molecular FormulaC20H18F3N5O2
Molecular Weight417.39 g/mol
Exact Mass417.14
IUPAC Name4-[5-(hydroxymethyl)-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
SMILESCc1ccc(CO)cc1/N=C1\NC(=O)N(C)C2=NCC(c3cc(F)c(F)c(F)c3)N21
InChIInChI=1S/C20H18F3N5O2/c1-10-3-4-11(9-29)5-15(10)25-18-26-20(30)27(2)19-24-8-16(28(18)19)12-6-13(21)17(23)14(22)7-12/h3-7,16,29H,8-9H2,1-2H3,(H,25,26,30)
InChIKeyGLKXOQJPUQCTNJ-UHFFFAOYSA-N
XLogP2.96
TPSA80.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 52.96
H-Bond Donors ≤ 52
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-[(3,4-Difluorophenyl)methyl]-5-fluoro-2-[5-(hydroxymethyl)-2-methylanilino]pyrimidin-4-one
CID 134290979
1-[(3,5-Difluorophenyl)methyl]-5-fluoro-2-[5-(hydroxymethyl)-2-methylanilino]pyrimidin-4-one
CID 134291051
1-Methyl-4-[(6-methyl-1,3-dihydro-2-benzofuran-5-yl)imino]-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
CID 139421151
4-[4-Fluoro-5-(hydroxymethyl)-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
CID 139421407
4-[5-(2-Hydroxyethyl)-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
CID 139421698
4-[2-Ethyl-5-(hydroxymethyl)phenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
CID 139421708
4-[5-(hydroxymethyl)-2-methylanilino]-6-(3,4,5-trifluorophenyl)-7,8-dihydro-6H-imidazo[1,2-a][1,3,5]triazin-2-one
CID 139421723
4-[5-(2-Methoxyethyl)-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
CID 139421724
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
6-(2,6-Difluoro-4-pyridinyl)-4-[5-(hydroxymethyl)-2-methylphenyl]imino-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
CID 139421760
4-[2-ethyl-5-(hydroxymethyl)anilino]-6-(3,4,5-trifluorophenyl)-7,8-dihydro-6H-imidazo[1,2-a][1,3,5]triazin-2-one
CID 142331780
4-[5-(Methoxymethyl)-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
CID 142331834

Frequently Asked Questions

What is the IUPAC name of 4-[5-(hydroxymethyl)-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-(hydroxymethyl)-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one (CID 139421335) is 4-[5-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one is Cc1ccc(CO)cc1/N=C1\NC(=O)N(C)C2=NCC(c3cc(F)c(F)c(F)c3)N21.
What is the InChIKey of 4-[5-(hydroxymethyl)-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 GLKXOQJPUQCTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O2/c1-10-3-4-11(9-29)5-15(10)25-18-26-20(30)27(2)19-24-8-16(28(18)19)12-6-13(21)17(23)14(22)7-12/h3-7,16,29H,8-9H2,1-2H3,(H,25,26,30).
What are the key properties of 4-[5-(hydroxymethyl)-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
4-[5-(hydroxymethyl)-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 417.39 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(hydroxymethyl)-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 139421335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).