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

C21H18F3N5O2 — CID 139421151

IUPAC1-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
SMILESCc1cc2c(cc1/N=C1\NC(=O)N(C)C3=NCC(c4cc(F)c(F)c(F)c4)N31)COC2
InChIInChI=1S/C21H18F3N5O2/c1-10-3-12-8-31-9-13(12)6-16(10)26-19-27-21(30)28(2)20-25-7-17(29(19)20)11-4-14(22)18(24)15(23)5-11/h3-6,17H,7-9H2,1-2H3,(H,26,27,30)
InChIKeyYLIAGIBEHYCISL-UHFFFAOYSA-N
MW429.40 g/mol
LogP3.50
Rot. Bonds2

About 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

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 (PubChem CID 139421151) has the molecular formula C21H18F3N5O2 and a molecular weight of 429.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID139421151
Molecular FormulaC21H18F3N5O2
Molecular Weight429.40 g/mol
Exact Mass429.14
IUPAC Name1-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
SMILESCc1cc2c(cc1/N=C1\NC(=O)N(C)C3=NCC(c4cc(F)c(F)c(F)c4)N31)COC2
InChIInChI=1S/C21H18F3N5O2/c1-10-3-12-8-31-9-13(12)6-16(10)26-19-27-21(30)28(2)20-25-7-17(29(19)20)11-4-14(22)18(24)15(23)5-11/h3-6,17H,7-9H2,1-2H3,(H,26,27,30)
InChIKeyYLIAGIBEHYCISL-UHFFFAOYSA-N
XLogP3.50
TPSA69.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 53.50
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc2c(cc1/N=C1\NC(=O)N(C)C3=NCC(c4cc(F)c(F)c(F)c4)N31)COC2.
What is the InChIKey of 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?
The InChIKey is YLIAGIBEHYCISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O2/c1-10-3-12-8-31-9-13(12)6-16(10)26-19-27-21(30)28(2)20-25-7-17(29(19)20)11-4-14(22)18(24)15(23)5-11/h3-6,17H,7-9H2,1-2H3,(H,26,27,30).
What are the key properties of 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?
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 has a molecular weight of 429.40 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139421151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).