4-[2-ethyl-5-(hydroxymethyl)phenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one

C21H20F3N5O2 — CID 139421708

IUPAC4-[2-ethyl-5-(hydroxymethyl)phenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
SMILESCCc1ccc(CO)cc1/N=C1\NC(=O)N(C)C2=NCC(c3cc(F)c(F)c(F)c3)N21
InChIInChI=1S/C21H20F3N5O2/c1-3-12-5-4-11(10-30)6-16(12)26-19-27-21(31)28(2)20-25-9-17(29(19)20)13-7-14(22)18(24)15(23)8-13/h4-8,17,30H,3,9-10H2,1-2H3,(H,26,27,31)
InChIKeyKMUNNMBBFOFAGY-UHFFFAOYSA-N
MW431.42 g/mol
LogP3.21
Rot. Bonds4

About 4-[2-ethyl-5-(hydroxymethyl)phenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one

4-[2-ethyl-5-(hydroxymethyl)phenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one (PubChem CID 139421708) has the molecular formula C21H20F3N5O2 and a molecular weight of 431.42 g/mol. Its IUPAC name is 4-[2-ethyl-5-(hydroxymethyl)phenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one.

Molecular Properties

Compound Name4-[2-ethyl-5-(hydroxymethyl)phenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
PubChem CID139421708
Molecular FormulaC21H20F3N5O2
Molecular Weight431.42 g/mol
Exact Mass431.16
IUPAC Name4-[2-ethyl-5-(hydroxymethyl)phenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
SMILESCCc1ccc(CO)cc1/N=C1\NC(=O)N(C)C2=NCC(c3cc(F)c(F)c(F)c3)N21
InChIInChI=1S/C21H20F3N5O2/c1-3-12-5-4-11(10-30)6-16(12)26-19-27-21(31)28(2)20-25-9-17(29(19)20)13-7-14(22)18(24)15(23)8-13/h4-8,17,30H,3,9-10H2,1-2H3,(H,26,27,31)
InChIKeyKMUNNMBBFOFAGY-UHFFFAOYSA-N
XLogP3.21
TPSA80.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[(3,4-Difluorophenyl)methyl]-5-fluoro-2-[5-(hydroxymethyl)-2-methylanilino]pyrimidin-4-one
CID 134290979
1-[(3,5-Difluorophenyl)methyl]-5-fluoro-2-[5-(hydroxymethyl)-2-methylanilino]pyrimidin-4-one
CID 134291051
1-Methyl-4-[(6-methyl-1,3-dihydro-2-benzofuran-5-yl)imino]-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
CID 139421151
4-[5-(Hydroxymethyl)-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
CID 139421335
4-[4-Fluoro-5-(hydroxymethyl)-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
CID 139421407
4-[5-(2-Hydroxyethyl)-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
CID 139421698
4-[5-(hydroxymethyl)-2-methylanilino]-6-(3,4,5-trifluorophenyl)-7,8-dihydro-6H-imidazo[1,2-a][1,3,5]triazin-2-one
CID 139421723
4-[5-(2-Methoxyethyl)-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
CID 139421724
4-[5-(2,2-Difluoro-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 139421739
6-(2,6-Difluoro-4-pyridinyl)-4-[5-(hydroxymethyl)-2-methylphenyl]imino-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
CID 139421760
4-[2-ethyl-5-(hydroxymethyl)anilino]-6-(3,4,5-trifluorophenyl)-7,8-dihydro-6H-imidazo[1,2-a][1,3,5]triazin-2-one
CID 142331780
4-[5-(Methoxymethyl)-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
CID 142331834

Frequently Asked Questions

What is the IUPAC name of 4-[2-ethyl-5-(hydroxymethyl)phenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
The IUPAC name of 4-[2-ethyl-5-(hydroxymethyl)phenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one (CID 139421708) is 4-[2-ethyl-5-(hydroxymethyl)phenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one.
What is the SMILES notation for 4-[2-ethyl-5-(hydroxymethyl)phenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
The canonical SMILES for 4-[2-ethyl-5-(hydroxymethyl)phenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one is CCc1ccc(CO)cc1/N=C1\NC(=O)N(C)C2=NCC(c3cc(F)c(F)c(F)c3)N21.
What is the InChIKey of 4-[2-ethyl-5-(hydroxymethyl)phenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
The InChIKey is KMUNNMBBFOFAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O2/c1-3-12-5-4-11(10-30)6-16(12)26-19-27-21(31)28(2)20-25-9-17(29(19)20)13-7-14(22)18(24)15(23)8-13/h4-8,17,30H,3,9-10H2,1-2H3,(H,26,27,31).
What are the key properties of 4-[2-ethyl-5-(hydroxymethyl)phenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
4-[2-ethyl-5-(hydroxymethyl)phenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one has a molecular weight of 431.42 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-ethyl-5-(hydroxymethyl)phenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one is sourced from PubChem (CID 139421708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).