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

C20H19F3N6O2 — CID 139421329

IUPAC4-[(2-ethyl-6-methoxy-3-pyridinyl)imino]-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
SMILESCCc1nc(OC)ccc1/N=C1\NC(=O)N(C)C2=NCC(c3cc(F)c(F)c(F)c3)N21
InChIInChI=1S/C20H19F3N6O2/c1-4-13-14(5-6-16(25-13)31-3)26-18-27-20(30)28(2)19-24-9-15(29(18)19)10-7-11(21)17(23)12(22)8-10/h5-8,15H,4,9H2,1-3H3,(H,26,27,30)
InChIKeyYULSDWJBSWOUGF-UHFFFAOYSA-N
MW432.41 g/mol
LogP3.13
Rot. Bonds4

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

4-[(2-ethyl-6-methoxy-3-pyridinyl)imino]-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one (PubChem CID 139421329) has the molecular formula C20H19F3N6O2 and a molecular weight of 432.41 g/mol. Its IUPAC name is 4-[(2-ethyl-6-methoxy-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-[(2-ethyl-6-methoxy-3-pyridinyl)imino]-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
PubChem CID139421329
Molecular FormulaC20H19F3N6O2
Molecular Weight432.41 g/mol
Exact Mass432.15
IUPAC Name4-[(2-ethyl-6-methoxy-3-pyridinyl)imino]-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
SMILESCCc1nc(OC)ccc1/N=C1\NC(=O)N(C)C2=NCC(c3cc(F)c(F)c(F)c3)N21
InChIInChI=1S/C20H19F3N6O2/c1-4-13-14(5-6-16(25-13)31-3)26-18-27-20(30)28(2)19-24-9-15(29(18)19)10-7-11(21)17(23)12(22)8-10/h5-8,15H,4,9H2,1-3H3,(H,26,27,30)
InChIKeyYULSDWJBSWOUGF-UHFFFAOYSA-N
XLogP3.13
TPSA82.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 53.13
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-[(2-ethyl-6-methoxy-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-[(2-ethyl-6-methoxy-3-pyridinyl)imino]-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one (CID 139421329) is 4-[(2-ethyl-6-methoxy-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-[(2-ethyl-6-methoxy-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-[(2-ethyl-6-methoxy-3-pyridinyl)imino]-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one is CCc1nc(OC)ccc1/N=C1\NC(=O)N(C)C2=NCC(c3cc(F)c(F)c(F)c3)N21.
What is the InChIKey of 4-[(2-ethyl-6-methoxy-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 YULSDWJBSWOUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6O2/c1-4-13-14(5-6-16(25-13)31-3)26-18-27-20(30)28(2)19-24-9-15(29(18)19)10-7-11(21)17(23)12(22)8-10/h5-8,15H,4,9H2,1-3H3,(H,26,27,30).
What are the key properties of 4-[(2-ethyl-6-methoxy-3-pyridinyl)imino]-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
4-[(2-ethyl-6-methoxy-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 432.41 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethyl-6-methoxy-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 139421329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).