4-[(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

C19H17F3N6O2 — CID 139421716

IUPAC4-[(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
SMILESCOc1ccc(/N=C2\NC(=O)N(C)C3=NCC(c4cc(F)c(F)c(F)c4)N32)c(C)n1
InChIInChI=1S/C19H17F3N6O2/c1-9-13(4-5-15(24-9)30-3)25-17-26-19(29)27(2)18-23-8-14(28(17)18)10-6-11(20)16(22)12(21)7-10/h4-7,14H,8H2,1-3H3,(H,25,26,29)
InChIKeyBFXSXXUNZNTGBE-UHFFFAOYSA-N
MW418.38 g/mol
LogP2.87
Rot. Bonds3

About 4-[(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-[(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 139421716) has the molecular formula C19H17F3N6O2 and a molecular weight of 418.38 g/mol. Its IUPAC name is 4-[(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-[(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 CID139421716
Molecular FormulaC19H17F3N6O2
Molecular Weight418.38 g/mol
Exact Mass418.14
IUPAC Name4-[(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
SMILESCOc1ccc(/N=C2\NC(=O)N(C)C3=NCC(c4cc(F)c(F)c(F)c4)N32)c(C)n1
InChIInChI=1S/C19H17F3N6O2/c1-9-13(4-5-15(24-9)30-3)25-17-26-19(29)27(2)18-23-8-14(28(17)18)10-6-11(20)16(22)12(21)7-10/h4-7,14H,8H2,1-3H3,(H,25,26,29)
InChIKeyBFXSXXUNZNTGBE-UHFFFAOYSA-N
XLogP2.87
TPSA82.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 52.87
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-[(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-[(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 139421716) is 4-[(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-[(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-[(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 COc1ccc(/N=C2\NC(=O)N(C)C3=NCC(c4cc(F)c(F)c(F)c4)N32)c(C)n1.
What is the InChIKey of 4-[(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 BFXSXXUNZNTGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N6O2/c1-9-13(4-5-15(24-9)30-3)25-17-26-19(29)27(2)18-23-8-14(28(17)18)10-6-11(20)16(22)12(21)7-10/h4-7,14H,8H2,1-3H3,(H,25,26,29).
What are the key properties of 4-[(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-[(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 418.38 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(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 139421716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).