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

C21H21F3N6O2 — CID 142331852

IUPAC4-[(6-ethoxy-2-ethyl-3-pyridinyl)imino]-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
SMILESCCOc1ccc(/N=C2\NC(=O)N(C)C3=NCC(c4cc(F)c(F)c(F)c4)N32)c(CC)n1
InChIInChI=1S/C21H21F3N6O2/c1-4-14-15(6-7-17(26-14)32-5-2)27-19-28-21(31)29(3)20-25-10-16(30(19)20)11-8-12(22)18(24)13(23)9-11/h6-9,16H,4-5,10H2,1-3H3,(H,27,28,31)
InChIKeyMQRWROAROYZURI-UHFFFAOYSA-N
MW446.43 g/mol
LogP3.52
Rot. Bonds5

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

4-[(6-ethoxy-2-ethyl-3-pyridinyl)imino]-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one (PubChem CID 142331852) has the molecular formula C21H21F3N6O2 and a molecular weight of 446.43 g/mol. Its IUPAC name is 4-[(6-ethoxy-2-ethyl-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-ethoxy-2-ethyl-3-pyridinyl)imino]-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
PubChem CID142331852
Molecular FormulaC21H21F3N6O2
Molecular Weight446.43 g/mol
Exact Mass446.17
IUPAC Name4-[(6-ethoxy-2-ethyl-3-pyridinyl)imino]-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
SMILESCCOc1ccc(/N=C2\NC(=O)N(C)C3=NCC(c4cc(F)c(F)c(F)c4)N32)c(CC)n1
InChIInChI=1S/C21H21F3N6O2/c1-4-14-15(6-7-17(26-14)32-5-2)27-19-28-21(31)29(3)20-25-10-16(30(19)20)11-8-12(22)18(24)13(23)9-11/h6-9,16H,4-5,10H2,1-3H3,(H,27,28,31)
InChIKeyMQRWROAROYZURI-UHFFFAOYSA-N
XLogP3.52
TPSA82.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 53.52
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(6-ethoxy-2-ethyl-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-ethoxy-2-ethyl-3-pyridinyl)imino]-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one (CID 142331852) is 4-[(6-ethoxy-2-ethyl-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-ethoxy-2-ethyl-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-ethoxy-2-ethyl-3-pyridinyl)imino]-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one is CCOc1ccc(/N=C2\NC(=O)N(C)C3=NCC(c4cc(F)c(F)c(F)c4)N32)c(CC)n1.
What is the InChIKey of 4-[(6-ethoxy-2-ethyl-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 MQRWROAROYZURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O2/c1-4-14-15(6-7-17(26-14)32-5-2)27-19-28-21(31)29(3)20-25-10-16(30(19)20)11-8-12(22)18(24)13(23)9-11/h6-9,16H,4-5,10H2,1-3H3,(H,27,28,31).
What are the key properties of 4-[(6-ethoxy-2-ethyl-3-pyridinyl)imino]-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
4-[(6-ethoxy-2-ethyl-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 446.43 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-ethoxy-2-ethyl-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 142331852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).