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

C19H16F4N6O2 — CID 139421714

IUPAC4-[(5-fluoro-6-methoxy-2-methyl-3-pyridinyl)imino]-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
SMILESCOc1nc(C)c(/N=C2\NC(=O)N(C)C3=NCC(c4cc(F)c(F)c(F)c4)N32)cc1F
InChIInChI=1S/C19H16F4N6O2/c1-8-13(6-12(22)16(25-8)31-3)26-17-27-19(30)28(2)18-24-7-14(29(17)18)9-4-10(20)15(23)11(21)5-9/h4-6,14H,7H2,1-3H3,(H,26,27,30)
InChIKeyHJPRBAAHPLLQII-UHFFFAOYSA-N
MW436.37 g/mol
LogP3.01
Rot. Bonds3

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

4-[(5-fluoro-6-methoxy-2-methyl-3-pyridinyl)imino]-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one (PubChem CID 139421714) has the molecular formula C19H16F4N6O2 and a molecular weight of 436.37 g/mol. Its IUPAC name is 4-[(5-fluoro-6-methoxy-2-methyl-3-pyridinyl)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-fluoro-6-methoxy-2-methyl-3-pyridinyl)imino]-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
PubChem CID139421714
Molecular FormulaC19H16F4N6O2
Molecular Weight436.37 g/mol
Exact Mass436.13
IUPAC Name4-[(5-fluoro-6-methoxy-2-methyl-3-pyridinyl)imino]-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
SMILESCOc1nc(C)c(/N=C2\NC(=O)N(C)C3=NCC(c4cc(F)c(F)c(F)c4)N32)cc1F
InChIInChI=1S/C19H16F4N6O2/c1-8-13(6-12(22)16(25-8)31-3)26-17-27-19(30)28(2)18-24-7-14(29(17)18)9-4-10(20)15(23)11(21)5-9/h4-6,14H,7H2,1-3H3,(H,26,27,30)
InChIKeyHJPRBAAHPLLQII-UHFFFAOYSA-N
XLogP3.01
TPSA82.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.37
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(5-fluoro-6-methoxy-2-methyl-3-pyridinyl)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-fluoro-6-methoxy-2-methyl-3-pyridinyl)imino]-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one (CID 139421714) is 4-[(5-fluoro-6-methoxy-2-methyl-3-pyridinyl)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-fluoro-6-methoxy-2-methyl-3-pyridinyl)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-fluoro-6-methoxy-2-methyl-3-pyridinyl)imino]-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one is COc1nc(C)c(/N=C2\NC(=O)N(C)C3=NCC(c4cc(F)c(F)c(F)c4)N32)cc1F.
What is the InChIKey of 4-[(5-fluoro-6-methoxy-2-methyl-3-pyridinyl)imino]-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
The InChIKey is HJPRBAAHPLLQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N6O2/c1-8-13(6-12(22)16(25-8)31-3)26-17-27-19(30)28(2)18-24-7-14(29(17)18)9-4-10(20)15(23)11(21)5-9/h4-6,14H,7H2,1-3H3,(H,26,27,30).
What are the key properties of 4-[(5-fluoro-6-methoxy-2-methyl-3-pyridinyl)imino]-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
4-[(5-fluoro-6-methoxy-2-methyl-3-pyridinyl)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 436.37 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-fluoro-6-methoxy-2-methyl-3-pyridinyl)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 139421714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).