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

C20H18F3N5O2 — CID 139421396

IUPAC4-(4-methoxy-2-methylphenyl)imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
SMILESCOc1ccc(/N=C2\NC(=O)N(C)C3=NCC(c4cc(F)c(F)c(F)c4)N32)c(C)c1
InChIInChI=1S/C20H18F3N5O2/c1-10-6-12(30-3)4-5-15(10)25-18-26-20(29)27(2)19-24-9-16(28(18)19)11-7-13(21)17(23)14(22)8-11/h4-8,16H,9H2,1-3H3,(H,25,26,29)
InChIKeyYDCXABCISIPIQT-UHFFFAOYSA-N
MW417.39 g/mol
LogP3.48
Rot. Bonds3

About 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

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 (PubChem CID 139421396) has the molecular formula C20H18F3N5O2 and a molecular weight of 417.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(4-methoxy-2-methylphenyl)imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
PubChem CID139421396
Molecular FormulaC20H18F3N5O2
Molecular Weight417.39 g/mol
Exact Mass417.14
IUPAC Name4-(4-methoxy-2-methylphenyl)imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
SMILESCOc1ccc(/N=C2\NC(=O)N(C)C3=NCC(c4cc(F)c(F)c(F)c4)N32)c(C)c1
InChIInChI=1S/C20H18F3N5O2/c1-10-6-12(30-3)4-5-15(10)25-18-26-20(29)27(2)19-24-9-16(28(18)19)11-7-13(21)17(23)14(22)8-11/h4-8,16H,9H2,1-3H3,(H,25,26,29)
InChIKeyYDCXABCISIPIQT-UHFFFAOYSA-N
XLogP3.48
TPSA69.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(/N=C2\NC(=O)N(C)C3=NCC(c4cc(F)c(F)c(F)c4)N32)c(C)c1.
What is the InChIKey of 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?
The InChIKey is YDCXABCISIPIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O2/c1-10-6-12(30-3)4-5-15(10)25-18-26-20(29)27(2)19-24-9-16(28(18)19)11-7-13(21)17(23)14(22)8-11/h4-8,16H,9H2,1-3H3,(H,25,26,29).
What are the key properties of 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?
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 has a molecular weight of 417.39 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139421396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).