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

C20H18F3N5O2 — CID 142331780

IUPAC4-[2-ethyl-5-(hydroxymethyl)anilino]-6-(3,4,5-trifluorophenyl)-7,8-dihydro-6H-imidazo[1,2-a][1,3,5]triazin-2-one
SMILESCCc1ccc(CO)cc1Nc1nc(=O)nc2n1C(c1cc(F)c(F)c(F)c1)CN2
InChIInChI=1S/C20H18F3N5O2/c1-2-11-4-3-10(9-29)5-15(11)25-19-27-20(30)26-18-24-8-16(28(18)19)12-6-13(21)17(23)14(22)7-12/h3-7,16,29H,2,8-9H2,1H3,(H2,24,25,26,27,30)
InChIKeyDMVBPWDAHZKHPG-UHFFFAOYSA-N
MW417.39 g/mol
LogP2.87
Rot. Bonds5

About 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

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 (PubChem CID 142331780) has the molecular formula C20H18F3N5O2 and a molecular weight of 417.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[2-ethyl-5-(hydroxymethyl)anilino]-6-(3,4,5-trifluorophenyl)-7,8-dihydro-6H-imidazo[1,2-a][1,3,5]triazin-2-one
PubChem CID142331780
Molecular FormulaC20H18F3N5O2
Molecular Weight417.39 g/mol
Exact Mass417.14
IUPAC Name4-[2-ethyl-5-(hydroxymethyl)anilino]-6-(3,4,5-trifluorophenyl)-7,8-dihydro-6H-imidazo[1,2-a][1,3,5]triazin-2-one
SMILESCCc1ccc(CO)cc1Nc1nc(=O)nc2n1C(c1cc(F)c(F)c(F)c1)CN2
InChIInChI=1S/C20H18F3N5O2/c1-2-11-4-3-10(9-29)5-15(11)25-19-27-20(30)26-18-24-8-16(28(18)19)12-6-13(21)17(23)14(22)7-12/h3-7,16,29H,2,8-9H2,1H3,(H2,24,25,26,27,30)
InChIKeyDMVBPWDAHZKHPG-UHFFFAOYSA-N
XLogP2.87
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

1-[(3,4-Difluorophenyl)methyl]-5-fluoro-2-[5-(hydroxymethyl)-2-methylanilino]pyrimidin-4-one
CID 134290979
5-Fluoro-2-[5-(hydroxymethyl)-2-methylanilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291015
1-[(3,5-Difluorophenyl)methyl]-5-fluoro-2-[5-(hydroxymethyl)-2-methylanilino]pyrimidin-4-one
CID 134291051
5-Fluoro-2-[3-(hydroxymethyl)-2-methylanilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291210
3-[5-(Hydroxymethyl)-2-methylanilino]-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
CID 134291560
3-[5-(Hydroxymethyl)-2-methylanilino]-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
CID 134291612
5-Fluoro-2-[5-(hydroxymethyl)-2,4-dimethylanilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291741
2-[5-(Hydroxymethyl)-2-methylanilino]-5-(methoxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291751
1-[(3,5-Difluorophenyl)methyl]-5-fluoro-2-[5-(hydroxymethyl)-2,4-dimethylanilino]pyrimidin-4-one
CID 134469262
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1ccc(CO)cc1Nc1nc(=O)nc2n1C(c1cc(F)c(F)c(F)c1)CN2.
What is the InChIKey of 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?
The InChIKey is DMVBPWDAHZKHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O2/c1-2-11-4-3-10(9-29)5-15(11)25-19-27-20(30)26-18-24-8-16(28(18)19)12-6-13(21)17(23)14(22)7-12/h3-7,16,29H,2,8-9H2,1H3,(H2,24,25,26,27,30).
What are the key properties of 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?
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 has a molecular weight of 417.39 g/mol, XLogP of 2.87, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142331780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).