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

C20H18F3N5O2 — CID 139421312

IUPAC6-(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
SMILESCOc1ccc(/N=C2\NC(=O)N(C)C3=NCC(c4cc(F)cc(F)c4)N32)c(C)c1F
InChIInChI=1S/C20H18F3N5O2/c1-10-14(4-5-16(30-3)17(10)23)25-18-26-20(29)27(2)19-24-9-15(28(18)19)11-6-12(21)8-13(22)7-11/h4-8,15H,9H2,1-3H3,(H,25,26,29)
InChIKeyAQXCYJNKIRUHOI-UHFFFAOYSA-N
MW417.39 g/mol
LogP3.48
Rot. Bonds3

About 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

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 (PubChem CID 139421312) has the molecular formula C20H18F3N5O2 and a molecular weight of 417.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID139421312
Molecular FormulaC20H18F3N5O2
Molecular Weight417.39 g/mol
Exact Mass417.14
IUPAC Name6-(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
SMILESCOc1ccc(/N=C2\NC(=O)N(C)C3=NCC(c4cc(F)cc(F)c4)N32)c(C)c1F
InChIInChI=1S/C20H18F3N5O2/c1-10-14(4-5-16(30-3)17(10)23)25-18-26-20(29)27(2)19-24-9-15(28(18)19)11-6-12(21)8-13(22)7-11/h4-8,15H,9H2,1-3H3,(H,25,26,29)
InChIKeyAQXCYJNKIRUHOI-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': 'imine_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(/N=C2\NC(=O)N(C)C3=NCC(c4cc(F)cc(F)c4)N32)c(C)c1F.
What is the InChIKey of 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?
The InChIKey is AQXCYJNKIRUHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O2/c1-10-14(4-5-16(30-3)17(10)23)25-18-26-20(29)27(2)19-24-9-15(28(18)19)11-6-12(21)8-13(22)7-11/h4-8,15H,9H2,1-3H3,(H,25,26,29).
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 139421312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).