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

C21H20F3N5O2 — CID 142331834

IUPAC4-[5-(methoxymethyl)-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
SMILESCOCc1ccc(C)c(/N=C2\NC(=O)N(C)C3=NCC(c4cc(F)c(F)c(F)c4)N32)c1
InChIInChI=1S/C21H20F3N5O2/c1-11-4-5-12(10-31-3)6-16(11)26-19-27-21(30)28(2)20-25-9-17(29(19)20)13-7-14(22)18(24)15(23)8-13/h4-8,17H,9-10H2,1-3H3,(H,26,27,30)
InChIKeyHLXFPFXNGMGMOZ-UHFFFAOYSA-N
MW431.42 g/mol
LogP3.61
Rot. Bonds4

About 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

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 (PubChem CID 142331834) has the molecular formula C21H20F3N5O2 and a molecular weight of 431.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[5-(methoxymethyl)-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
PubChem CID142331834
Molecular FormulaC21H20F3N5O2
Molecular Weight431.42 g/mol
Exact Mass431.16
IUPAC Name4-[5-(methoxymethyl)-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
SMILESCOCc1ccc(C)c(/N=C2\NC(=O)N(C)C3=NCC(c4cc(F)c(F)c(F)c4)N32)c1
InChIInChI=1S/C21H20F3N5O2/c1-11-4-5-12(10-31-3)6-16(11)26-19-27-21(30)28(2)20-25-9-17(29(19)20)13-7-14(22)18(24)15(23)8-13/h4-8,17H,9-10H2,1-3H3,(H,26,27,30)
InChIKeyHLXFPFXNGMGMOZ-UHFFFAOYSA-N
XLogP3.61
TPSA69.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 53.61
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

5-Fluoro-2-[5-(methoxymethyl)-2-methylanilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134290938
1-[(3,5-Difluorophenyl)methyl]-5-fluoro-2-[5-(methoxymethyl)-2-methylanilino]pyrimidin-4-one
CID 134290959
1-[(3,4-Difluorophenyl)methyl]-5-fluoro-2-[5-(methoxymethyl)-2-methylanilino]pyrimidin-4-one
CID 134469110
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-(3-Fluoro-4-methoxy-2-methylphenyl)imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
CID 139421231
6-(3,5-Difluorophenyl)-4-(3-fluoro-4-methoxy-2-methylphenyl)imino-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
CID 139421312
6-(3,5-Difluorophenyl)-4-(4-methoxy-2-methylphenyl)imino-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
CID 139421327
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
4-(4-Methoxy-2-methylphenyl)imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
CID 139421396
1-Ethyl-6-(4-fluorophenyl)-4-(4-methoxy-2-methylphenyl)imino-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
CID 139421402
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCc1ccc(C)c(/N=C2\NC(=O)N(C)C3=NCC(c4cc(F)c(F)c(F)c4)N32)c1.
What is the InChIKey of 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?
The InChIKey is HLXFPFXNGMGMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O2/c1-11-4-5-12(10-31-3)6-16(11)26-19-27-21(30)28(2)20-25-9-17(29(19)20)13-7-14(22)18(24)15(23)8-13/h4-8,17H,9-10H2,1-3H3,(H,26,27,30).
What are the key properties of 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?
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 has a molecular weight of 431.42 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142331834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).