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

C21H22FN5O2 — CID 139421402

IUPAC1-ethyl-6-(4-fluorophenyl)-4-(4-methoxy-2-methylphenyl)imino-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
SMILESCCN1C(=O)N/C(=N\c2ccc(OC)cc2C)N2C1=NCC2c1ccc(F)cc1
InChIInChI=1S/C21H22FN5O2/c1-4-26-20-23-12-18(14-5-7-15(22)8-6-14)27(20)19(25-21(26)28)24-17-10-9-16(29-3)11-13(17)2/h5-11,18H,4,12H2,1-3H3,(H,24,25,28)
InChIKeyMJSITJXLTDTNBH-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.59
Rot. Bonds4

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

1-ethyl-6-(4-fluorophenyl)-4-(4-methoxy-2-methylphenyl)imino-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one (PubChem CID 139421402) has the molecular formula C21H22FN5O2 and a molecular weight of 395.44 g/mol. Its IUPAC name is 1-ethyl-6-(4-fluorophenyl)-4-(4-methoxy-2-methylphenyl)imino-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one.

Molecular Properties

Compound Name1-ethyl-6-(4-fluorophenyl)-4-(4-methoxy-2-methylphenyl)imino-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
PubChem CID139421402
Molecular FormulaC21H22FN5O2
Molecular Weight395.44 g/mol
Exact Mass395.18
IUPAC Name1-ethyl-6-(4-fluorophenyl)-4-(4-methoxy-2-methylphenyl)imino-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
SMILESCCN1C(=O)N/C(=N\c2ccc(OC)cc2C)N2C1=NCC2c1ccc(F)cc1
InChIInChI=1S/C21H22FN5O2/c1-4-26-20-23-12-18(14-5-7-15(22)8-6-14)27(20)19(25-21(26)28)24-17-10-9-16(29-3)11-13(17)2/h5-11,18H,4,12H2,1-3H3,(H,24,25,28)
InChIKeyMJSITJXLTDTNBH-UHFFFAOYSA-N
XLogP3.59
TPSA69.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.59
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 1-ethyl-6-(4-fluorophenyl)-4-(4-methoxy-2-methylphenyl)imino-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
The IUPAC name of 1-ethyl-6-(4-fluorophenyl)-4-(4-methoxy-2-methylphenyl)imino-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one (CID 139421402) is 1-ethyl-6-(4-fluorophenyl)-4-(4-methoxy-2-methylphenyl)imino-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one.
What is the SMILES notation for 1-ethyl-6-(4-fluorophenyl)-4-(4-methoxy-2-methylphenyl)imino-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
The canonical SMILES for 1-ethyl-6-(4-fluorophenyl)-4-(4-methoxy-2-methylphenyl)imino-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one is CCN1C(=O)N/C(=N\c2ccc(OC)cc2C)N2C1=NCC2c1ccc(F)cc1.
What is the InChIKey of 1-ethyl-6-(4-fluorophenyl)-4-(4-methoxy-2-methylphenyl)imino-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
The InChIKey is MJSITJXLTDTNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2/c1-4-26-20-23-12-18(14-5-7-15(22)8-6-14)27(20)19(25-21(26)28)24-17-10-9-16(29-3)11-13(17)2/h5-11,18H,4,12H2,1-3H3,(H,24,25,28).
What are the key properties of 1-ethyl-6-(4-fluorophenyl)-4-(4-methoxy-2-methylphenyl)imino-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
1-ethyl-6-(4-fluorophenyl)-4-(4-methoxy-2-methylphenyl)imino-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one has a molecular weight of 395.44 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-(4-fluorophenyl)-4-(4-methoxy-2-methylphenyl)imino-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one is sourced from PubChem (CID 139421402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).