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

C22H22F3N5O2 — CID 142331836

IUPAC4-[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
SMILESCc1ccc(CCCO)cc1/N=C1\NC(=O)N(C)C2=NCC(c3cc(F)c(F)c(F)c3)N21
InChIInChI=1S/C22H22F3N5O2/c1-12-5-6-13(4-3-7-31)8-17(12)27-20-28-22(32)29(2)21-26-11-18(30(20)21)14-9-15(23)19(25)16(24)10-14/h5-6,8-10,18,31H,3-4,7,11H2,1-2H3,(H,27,28,32)
InChIKeyUKDAJICXOAYFSM-UHFFFAOYSA-N
MW445.45 g/mol
LogP3.39
Rot. Bonds5

About 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

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 (PubChem CID 142331836) has the molecular formula C22H22F3N5O2 and a molecular weight of 445.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID142331836
Molecular FormulaC22H22F3N5O2
Molecular Weight445.45 g/mol
Exact Mass445.17
IUPAC Name4-[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
SMILESCc1ccc(CCCO)cc1/N=C1\NC(=O)N(C)C2=NCC(c3cc(F)c(F)c(F)c3)N21
InChIInChI=1S/C22H22F3N5O2/c1-12-5-6-13(4-3-7-31)8-17(12)27-20-28-22(32)29(2)21-26-11-18(30(20)21)14-9-15(23)19(25)16(24)10-14/h5-6,8-10,18,31H,3-4,7,11H2,1-2H3,(H,27,28,32)
InChIKeyUKDAJICXOAYFSM-UHFFFAOYSA-N
XLogP3.39
TPSA80.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 53.39
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

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
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-[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-[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
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
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-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-(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
4-[5-(1,1-Difluoro-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 146363668

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(CCCO)cc1/N=C1\NC(=O)N(C)C2=NCC(c3cc(F)c(F)c(F)c3)N21.
What is the InChIKey of 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?
The InChIKey is UKDAJICXOAYFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O2/c1-12-5-6-13(4-3-7-31)8-17(12)27-20-28-22(32)29(2)21-26-11-18(30(20)21)14-9-15(23)19(25)16(24)10-14/h5-6,8-10,18,31H,3-4,7,11H2,1-2H3,(H,27,28,32).
What are the key properties of 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?
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 has a molecular weight of 445.45 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142331836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).