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

C20H21FN6O2 — CID 139421534

IUPAC1-ethyl-6-(4-fluorophenyl)-4-[(6-methoxy-2-methyl-3-pyridinyl)imino]-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
SMILESCCN1C(=O)N/C(=N\c2ccc(OC)nc2C)N2C1=NCC2c1ccc(F)cc1
InChIInChI=1S/C20H21FN6O2/c1-4-26-19-22-11-16(13-5-7-14(21)8-6-13)27(19)18(25-20(26)28)24-15-9-10-17(29-3)23-12(15)2/h5-10,16H,4,11H2,1-3H3,(H,24,25,28)
InChIKeyPMJQWQNMXBGLFE-UHFFFAOYSA-N
MW396.43 g/mol
LogP2.98
Rot. Bonds4

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

1-ethyl-6-(4-fluorophenyl)-4-[(6-methoxy-2-methyl-3-pyridinyl)imino]-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one (PubChem CID 139421534) has the molecular formula C20H21FN6O2 and a molecular weight of 396.43 g/mol. Its IUPAC name is 1-ethyl-6-(4-fluorophenyl)-4-[(6-methoxy-2-methyl-3-pyridinyl)imino]-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one.

Molecular Properties

Compound Name1-ethyl-6-(4-fluorophenyl)-4-[(6-methoxy-2-methyl-3-pyridinyl)imino]-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
PubChem CID139421534
Molecular FormulaC20H21FN6O2
Molecular Weight396.43 g/mol
Exact Mass396.17
IUPAC Name1-ethyl-6-(4-fluorophenyl)-4-[(6-methoxy-2-methyl-3-pyridinyl)imino]-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
SMILESCCN1C(=O)N/C(=N\c2ccc(OC)nc2C)N2C1=NCC2c1ccc(F)cc1
InChIInChI=1S/C20H21FN6O2/c1-4-26-19-22-11-16(13-5-7-14(21)8-6-13)27(19)18(25-20(26)28)24-15-9-10-17(29-3)23-12(15)2/h5-10,16H,4,11H2,1-3H3,(H,24,25,28)
InChIKeyPMJQWQNMXBGLFE-UHFFFAOYSA-N
XLogP2.98
TPSA82.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(6-methoxy-2-methyl-3-pyridinyl)imino]-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
The IUPAC name of 1-ethyl-6-(4-fluorophenyl)-4-[(6-methoxy-2-methyl-3-pyridinyl)imino]-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one (CID 139421534) is 1-ethyl-6-(4-fluorophenyl)-4-[(6-methoxy-2-methyl-3-pyridinyl)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-[(6-methoxy-2-methyl-3-pyridinyl)imino]-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
The canonical SMILES for 1-ethyl-6-(4-fluorophenyl)-4-[(6-methoxy-2-methyl-3-pyridinyl)imino]-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one is CCN1C(=O)N/C(=N\c2ccc(OC)nc2C)N2C1=NCC2c1ccc(F)cc1.
What is the InChIKey of 1-ethyl-6-(4-fluorophenyl)-4-[(6-methoxy-2-methyl-3-pyridinyl)imino]-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
The InChIKey is PMJQWQNMXBGLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O2/c1-4-26-19-22-11-16(13-5-7-14(21)8-6-13)27(19)18(25-20(26)28)24-15-9-10-17(29-3)23-12(15)2/h5-10,16H,4,11H2,1-3H3,(H,24,25,28).
What are the key properties of 1-ethyl-6-(4-fluorophenyl)-4-[(6-methoxy-2-methyl-3-pyridinyl)imino]-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
1-ethyl-6-(4-fluorophenyl)-4-[(6-methoxy-2-methyl-3-pyridinyl)imino]-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one has a molecular weight of 396.43 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-(4-fluorophenyl)-4-[(6-methoxy-2-methyl-3-pyridinyl)imino]-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one is sourced from PubChem (CID 139421534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).