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

C20H21FN6O — CID 139421536

IUPAC4-[(2,6-dimethyl-3-pyridinyl)imino]-1-ethyl-6-(4-fluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
SMILESCCN1C(=O)N/C(=N\c2ccc(C)nc2C)N2C1=NCC2c1ccc(F)cc1
InChIInChI=1S/C20H21FN6O/c1-4-26-19-22-11-17(14-6-8-15(21)9-7-14)27(19)18(25-20(26)28)24-16-10-5-12(2)23-13(16)3/h5-10,17H,4,11H2,1-3H3,(H,24,25,28)
InChIKeyRJEYTXNPTNSPJY-UHFFFAOYSA-N
MW380.43 g/mol
LogP3.28
Rot. Bonds3

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

4-[(2,6-dimethyl-3-pyridinyl)imino]-1-ethyl-6-(4-fluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one (PubChem CID 139421536) has the molecular formula C20H21FN6O and a molecular weight of 380.43 g/mol. Its IUPAC name is 4-[(2,6-dimethyl-3-pyridinyl)imino]-1-ethyl-6-(4-fluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one.

Molecular Properties

Compound Name4-[(2,6-dimethyl-3-pyridinyl)imino]-1-ethyl-6-(4-fluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
PubChem CID139421536
Molecular FormulaC20H21FN6O
Molecular Weight380.43 g/mol
Exact Mass380.18
IUPAC Name4-[(2,6-dimethyl-3-pyridinyl)imino]-1-ethyl-6-(4-fluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
SMILESCCN1C(=O)N/C(=N\c2ccc(C)nc2C)N2C1=NCC2c1ccc(F)cc1
InChIInChI=1S/C20H21FN6O/c1-4-26-19-22-11-17(14-6-8-15(21)9-7-14)27(19)18(25-20(26)28)24-16-10-5-12(2)23-13(16)3/h5-10,17H,4,11H2,1-3H3,(H,24,25,28)
InChIKeyRJEYTXNPTNSPJY-UHFFFAOYSA-N
XLogP3.28
TPSA73.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dimethyl-3-pyridinyl)imino]-1-ethyl-6-(4-fluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
The IUPAC name of 4-[(2,6-dimethyl-3-pyridinyl)imino]-1-ethyl-6-(4-fluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one (CID 139421536) is 4-[(2,6-dimethyl-3-pyridinyl)imino]-1-ethyl-6-(4-fluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one.
What is the SMILES notation for 4-[(2,6-dimethyl-3-pyridinyl)imino]-1-ethyl-6-(4-fluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
The canonical SMILES for 4-[(2,6-dimethyl-3-pyridinyl)imino]-1-ethyl-6-(4-fluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one is CCN1C(=O)N/C(=N\c2ccc(C)nc2C)N2C1=NCC2c1ccc(F)cc1.
What is the InChIKey of 4-[(2,6-dimethyl-3-pyridinyl)imino]-1-ethyl-6-(4-fluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
The InChIKey is RJEYTXNPTNSPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O/c1-4-26-19-22-11-17(14-6-8-15(21)9-7-14)27(19)18(25-20(26)28)24-16-10-5-12(2)23-13(16)3/h5-10,17H,4,11H2,1-3H3,(H,24,25,28).
What are the key properties of 4-[(2,6-dimethyl-3-pyridinyl)imino]-1-ethyl-6-(4-fluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
4-[(2,6-dimethyl-3-pyridinyl)imino]-1-ethyl-6-(4-fluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one has a molecular weight of 380.43 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dimethyl-3-pyridinyl)imino]-1-ethyl-6-(4-fluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one is sourced from PubChem (CID 139421536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).