6-(3,4-difluoro-5-prop-1-en-2-ylphenyl)-4-(4-fluoro-5-methanimidoyl-2-methylphenyl)imino-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one

C23H21F3N6O — CID 139421759

IUPAC6-(3,4-difluoro-5-prop-1-en-2-ylphenyl)-4-(4-fluoro-5-methanimidoyl-2-methylphenyl)imino-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
SMILES[H]/N=C/c1cc(/N=C2\NC(=O)N(C)C3=NCC(c4cc(F)c(F)c(C(=C)C)c4)N32)c(C)cc1F
InChIInChI=1S/C23H21F3N6O/c1-11(2)15-6-13(7-17(25)20(15)26)19-10-28-22-31(4)23(33)30-21(32(19)22)29-18-8-14(9-27)16(24)5-12(18)3/h5-9,19,27H,1,10H2,2-4H3,(H,29,30,33)/b27-9+
InChIKeyVNGIFRARKJNMGZ-OXUBWTJQSA-N
MW454.46 g/mol
LogP4.50
Rot. Bonds4

About 6-(3,4-difluoro-5-prop-1-en-2-ylphenyl)-4-(4-fluoro-5-methanimidoyl-2-methylphenyl)imino-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one

6-(3,4-difluoro-5-prop-1-en-2-ylphenyl)-4-(4-fluoro-5-methanimidoyl-2-methylphenyl)imino-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one (PubChem CID 139421759) has the molecular formula C23H21F3N6O and a molecular weight of 454.46 g/mol. Its IUPAC name is 6-(3,4-difluoro-5-prop-1-en-2-ylphenyl)-4-(4-fluoro-5-methanimidoyl-2-methylphenyl)imino-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one.

Molecular Properties

Compound Name6-(3,4-difluoro-5-prop-1-en-2-ylphenyl)-4-(4-fluoro-5-methanimidoyl-2-methylphenyl)imino-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
PubChem CID139421759
Molecular FormulaC23H21F3N6O
Molecular Weight454.46 g/mol
Exact Mass454.17
IUPAC Name6-(3,4-difluoro-5-prop-1-en-2-ylphenyl)-4-(4-fluoro-5-methanimidoyl-2-methylphenyl)imino-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
SMILES[H]/N=C/c1cc(/N=C2\NC(=O)N(C)C3=NCC(c4cc(F)c(F)c(C(=C)C)c4)N32)c(C)cc1F
InChIInChI=1S/C23H21F3N6O/c1-11(2)15-6-13(7-17(25)20(15)26)19-10-28-22-31(4)23(33)30-21(32(19)22)29-18-8-14(9-27)16(24)5-12(18)3/h5-9,19,27H,1,10H2,2-4H3,(H,29,30,33)/b27-9+
InChIKeyVNGIFRARKJNMGZ-OXUBWTJQSA-N
XLogP4.50
TPSA84.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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
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
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
6-Benzyl-4-(2,5-dimethylphenyl)imino-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
CID 139421404
1-Methyl-4-[2-methyl-5-(methyliminomethyl)phenyl]imino-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
CID 139421161
4-Methyl-3-[[1-methyl-2-oxo-6-(3,4,5-trifluoro-3-methylcyclohexa-1,5-dien-1-yl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]benzonitrile
CID 139421240
(6R)-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 139421241

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-difluoro-5-prop-1-en-2-ylphenyl)-4-(4-fluoro-5-methanimidoyl-2-methylphenyl)imino-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
The IUPAC name of 6-(3,4-difluoro-5-prop-1-en-2-ylphenyl)-4-(4-fluoro-5-methanimidoyl-2-methylphenyl)imino-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one (CID 139421759) is 6-(3,4-difluoro-5-prop-1-en-2-ylphenyl)-4-(4-fluoro-5-methanimidoyl-2-methylphenyl)imino-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one.
What is the SMILES notation for 6-(3,4-difluoro-5-prop-1-en-2-ylphenyl)-4-(4-fluoro-5-methanimidoyl-2-methylphenyl)imino-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
The canonical SMILES for 6-(3,4-difluoro-5-prop-1-en-2-ylphenyl)-4-(4-fluoro-5-methanimidoyl-2-methylphenyl)imino-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one is [H]/N=C/c1cc(/N=C2\NC(=O)N(C)C3=NCC(c4cc(F)c(F)c(C(=C)C)c4)N32)c(C)cc1F.
What is the InChIKey of 6-(3,4-difluoro-5-prop-1-en-2-ylphenyl)-4-(4-fluoro-5-methanimidoyl-2-methylphenyl)imino-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
The InChIKey is VNGIFRARKJNMGZ-OXUBWTJQSA-N. The full InChI is InChI=1S/C23H21F3N6O/c1-11(2)15-6-13(7-17(25)20(15)26)19-10-28-22-31(4)23(33)30-21(32(19)22)29-18-8-14(9-27)16(24)5-12(18)3/h5-9,19,27H,1,10H2,2-4H3,(H,29,30,33)/b27-9+.
What are the key properties of 6-(3,4-difluoro-5-prop-1-en-2-ylphenyl)-4-(4-fluoro-5-methanimidoyl-2-methylphenyl)imino-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
6-(3,4-difluoro-5-prop-1-en-2-ylphenyl)-4-(4-fluoro-5-methanimidoyl-2-methylphenyl)imino-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one has a molecular weight of 454.46 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-difluoro-5-prop-1-en-2-ylphenyl)-4-(4-fluoro-5-methanimidoyl-2-methylphenyl)imino-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one is sourced from PubChem (CID 139421759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).