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

C22H24FN5O — CID 139421638

IUPAC1-ethyl-6-(4-fluorophenyl)-4-(2,4,5-trimethylphenyl)imino-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
SMILESCCN1C(=O)N/C(=N\c2cc(C)c(C)cc2C)N2C1=NCC2c1ccc(F)cc1
InChIInChI=1S/C22H24FN5O/c1-5-27-21-24-12-19(16-6-8-17(23)9-7-16)28(21)20(26-22(27)29)25-18-11-14(3)13(2)10-15(18)4/h6-11,19H,5,12H2,1-4H3,(H,25,26,29)
InChIKeyXRMDBKNFCSQLFA-UHFFFAOYSA-N
MW393.47 g/mol
LogP4.20
Rot. Bonds3

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

1-ethyl-6-(4-fluorophenyl)-4-(2,4,5-trimethylphenyl)imino-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one (PubChem CID 139421638) has the molecular formula C22H24FN5O and a molecular weight of 393.47 g/mol. Its IUPAC name is 1-ethyl-6-(4-fluorophenyl)-4-(2,4,5-trimethylphenyl)imino-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one.

Molecular Properties

Compound Name1-ethyl-6-(4-fluorophenyl)-4-(2,4,5-trimethylphenyl)imino-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
PubChem CID139421638
Molecular FormulaC22H24FN5O
Molecular Weight393.47 g/mol
Exact Mass393.20
IUPAC Name1-ethyl-6-(4-fluorophenyl)-4-(2,4,5-trimethylphenyl)imino-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
SMILESCCN1C(=O)N/C(=N\c2cc(C)c(C)cc2C)N2C1=NCC2c1ccc(F)cc1
InChIInChI=1S/C22H24FN5O/c1-5-27-21-24-12-19(16-6-8-17(23)9-7-16)28(21)20(26-22(27)29)25-18-11-14(3)13(2)10-15(18)4/h6-11,19H,5,12H2,1-4H3,(H,25,26,29)
InChIKeyXRMDBKNFCSQLFA-UHFFFAOYSA-N
XLogP4.20
TPSA60.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Ethyl-6-phenyl-4-(2,4,5-trimethylphenyl)imino-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
CID 139421322
4-Methyl-3-[[1-methyl-2-oxo-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]benzonitrile
CID 142331787
4-[5-(3-Hydroxypropyl)-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
CID 142331836
3-Methyl-4-[[1-methyl-2-oxo-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]benzonitrile
CID 146363647
3-[[6-(3,5-Difluorophenyl)-1-methyl-2-oxo-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]-4-methylbenzonitrile
CID 146363993
3-Fluoro-4-methyl-5-[[1-methyl-2-oxo-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]benzonitrile
CID 153448846
2-Fluoro-4-methyl-5-[[1-methyl-2-oxo-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]benzonitrile
CID 153448853
1-Methyl-3-phenyl-5-(2,4,5-trimethylanilino)-2,3-dihydroimidazo[1,2-c]pyrimidin-7-one
CID 139421394
6-Benzyl-4-(2,5-dimethylphenyl)imino-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
CID 139421404
1-cyano-2-[3-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]naphthalen-2-yl]guanidine
CID 10434865
3-ethyl-1-[(4-fluorophenyl)methyl]-6-(1H-inden-5-ylamino)-1,3,5-triazine-2,4-dione
CID 58578648
1-[(4-fluorophenyl)methyl]-6-(1H-inden-5-ylamino)-3-propan-2-yl-1,3,5-triazine-2,4-dione
CID 58578901

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-(4-fluorophenyl)-4-(2,4,5-trimethylphenyl)imino-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
The IUPAC name of 1-ethyl-6-(4-fluorophenyl)-4-(2,4,5-trimethylphenyl)imino-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one (CID 139421638) is 1-ethyl-6-(4-fluorophenyl)-4-(2,4,5-trimethylphenyl)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-(2,4,5-trimethylphenyl)imino-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
The canonical SMILES for 1-ethyl-6-(4-fluorophenyl)-4-(2,4,5-trimethylphenyl)imino-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one is CCN1C(=O)N/C(=N\c2cc(C)c(C)cc2C)N2C1=NCC2c1ccc(F)cc1.
What is the InChIKey of 1-ethyl-6-(4-fluorophenyl)-4-(2,4,5-trimethylphenyl)imino-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
The InChIKey is XRMDBKNFCSQLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O/c1-5-27-21-24-12-19(16-6-8-17(23)9-7-16)28(21)20(26-22(27)29)25-18-11-14(3)13(2)10-15(18)4/h6-11,19H,5,12H2,1-4H3,(H,25,26,29).
What are the key properties of 1-ethyl-6-(4-fluorophenyl)-4-(2,4,5-trimethylphenyl)imino-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
1-ethyl-6-(4-fluorophenyl)-4-(2,4,5-trimethylphenyl)imino-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one has a molecular weight of 393.47 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-(4-fluorophenyl)-4-(2,4,5-trimethylphenyl)imino-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one is sourced from PubChem (CID 139421638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).