4-[5-(hydroxymethyl)-2-methylanilino]-6-(3,4,5-trifluorophenyl)-7,8-dihydro-6H-imidazo[1,2-a][1,3,5]triazin-2-one

C19H16F3N5O2 — CID 139421723

IUPAC4-[5-(hydroxymethyl)-2-methylanilino]-6-(3,4,5-trifluorophenyl)-7,8-dihydro-6H-imidazo[1,2-a][1,3,5]triazin-2-one
SMILESCc1ccc(CO)cc1Nc1nc(=O)nc2n1C(c1cc(F)c(F)c(F)c1)CN2
InChIInChI=1S/C19H16F3N5O2/c1-9-2-3-10(8-28)4-14(9)24-18-26-19(29)25-17-23-7-15(27(17)18)11-5-12(20)16(22)13(21)6-11/h2-6,15,28H,7-8H2,1H3,(H2,23,24,25,26,29)
InChIKeyKYZIORCXNZGKMF-UHFFFAOYSA-N
MW403.36 g/mol
LogP2.61
Rot. Bonds4

About 4-[5-(hydroxymethyl)-2-methylanilino]-6-(3,4,5-trifluorophenyl)-7,8-dihydro-6H-imidazo[1,2-a][1,3,5]triazin-2-one

4-[5-(hydroxymethyl)-2-methylanilino]-6-(3,4,5-trifluorophenyl)-7,8-dihydro-6H-imidazo[1,2-a][1,3,5]triazin-2-one (PubChem CID 139421723) has the molecular formula C19H16F3N5O2 and a molecular weight of 403.36 g/mol. Its IUPAC name is 4-[5-(hydroxymethyl)-2-methylanilino]-6-(3,4,5-trifluorophenyl)-7,8-dihydro-6H-imidazo[1,2-a][1,3,5]triazin-2-one.

Molecular Properties

Compound Name4-[5-(hydroxymethyl)-2-methylanilino]-6-(3,4,5-trifluorophenyl)-7,8-dihydro-6H-imidazo[1,2-a][1,3,5]triazin-2-one
PubChem CID139421723
Molecular FormulaC19H16F3N5O2
Molecular Weight403.36 g/mol
Exact Mass403.13
IUPAC Name4-[5-(hydroxymethyl)-2-methylanilino]-6-(3,4,5-trifluorophenyl)-7,8-dihydro-6H-imidazo[1,2-a][1,3,5]triazin-2-one
SMILESCc1ccc(CO)cc1Nc1nc(=O)nc2n1C(c1cc(F)c(F)c(F)c1)CN2
InChIInChI=1S/C19H16F3N5O2/c1-9-2-3-10(8-28)4-14(9)24-18-26-19(29)25-17-23-7-15(27(17)18)11-5-12(20)16(22)13(21)6-11/h2-6,15,28H,7-8H2,1H3,(H2,23,24,25,26,29)
InChIKeyKYZIORCXNZGKMF-UHFFFAOYSA-N
XLogP2.61
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(6-fluoro-2,3-dihydroindol-1-yl)-N-[3-(hydroxymethyl)phenyl]piperidine-1-carboxamide
CID 89626935
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
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-[5-(hydroxymethyl)-2-methylanilino]-6-(3,4,5-trifluorophenyl)-7,8-dihydro-6H-imidazo[1,2-a][1,3,5]triazin-2-one?
The IUPAC name of 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) is 4-[5-(hydroxymethyl)-2-methylanilino]-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-[5-(hydroxymethyl)-2-methylanilino]-6-(3,4,5-trifluorophenyl)-7,8-dihydro-6H-imidazo[1,2-a][1,3,5]triazin-2-one?
The canonical SMILES for 4-[5-(hydroxymethyl)-2-methylanilino]-6-(3,4,5-trifluorophenyl)-7,8-dihydro-6H-imidazo[1,2-a][1,3,5]triazin-2-one is Cc1ccc(CO)cc1Nc1nc(=O)nc2n1C(c1cc(F)c(F)c(F)c1)CN2.
What is the InChIKey of 4-[5-(hydroxymethyl)-2-methylanilino]-6-(3,4,5-trifluorophenyl)-7,8-dihydro-6H-imidazo[1,2-a][1,3,5]triazin-2-one?
The InChIKey is KYZIORCXNZGKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5O2/c1-9-2-3-10(8-28)4-14(9)24-18-26-19(29)25-17-23-7-15(27(17)18)11-5-12(20)16(22)13(21)6-11/h2-6,15,28H,7-8H2,1H3,(H2,23,24,25,26,29).
What are the key properties of 4-[5-(hydroxymethyl)-2-methylanilino]-6-(3,4,5-trifluorophenyl)-7,8-dihydro-6H-imidazo[1,2-a][1,3,5]triazin-2-one?
4-[5-(hydroxymethyl)-2-methylanilino]-6-(3,4,5-trifluorophenyl)-7,8-dihydro-6H-imidazo[1,2-a][1,3,5]triazin-2-one has a molecular weight of 403.36 g/mol, XLogP of 2.61, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(hydroxymethyl)-2-methylanilino]-6-(3,4,5-trifluorophenyl)-7,8-dihydro-6H-imidazo[1,2-a][1,3,5]triazin-2-one is sourced from PubChem (CID 139421723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).