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

C19H17F3N6O2 — CID 146363996

IUPAC4-[[5-(hydroxymethyl)-2-methyl-3-pyridinyl]imino]-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
SMILESCc1ncc(CO)cc1/N=C1\NC(=O)N(C)C2=NCC(c3cc(F)c(F)c(F)c3)N21
InChIInChI=1S/C19H17F3N6O2/c1-9-14(3-10(8-29)6-23-9)25-17-26-19(30)27(2)18-24-7-15(28(17)18)11-4-12(20)16(22)13(21)5-11/h3-6,15,29H,7-8H2,1-2H3,(H,25,26,30)
InChIKeyIIKREDIFXNMALI-UHFFFAOYSA-N
MW418.38 g/mol
LogP2.36
Rot. Bonds3

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

4-[[5-(hydroxymethyl)-2-methyl-3-pyridinyl]imino]-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one (PubChem CID 146363996) has the molecular formula C19H17F3N6O2 and a molecular weight of 418.38 g/mol. Its IUPAC name is 4-[[5-(hydroxymethyl)-2-methyl-3-pyridinyl]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-(hydroxymethyl)-2-methyl-3-pyridinyl]imino]-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
PubChem CID146363996
Molecular FormulaC19H17F3N6O2
Molecular Weight418.38 g/mol
Exact Mass418.14
IUPAC Name4-[[5-(hydroxymethyl)-2-methyl-3-pyridinyl]imino]-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
SMILESCc1ncc(CO)cc1/N=C1\NC(=O)N(C)C2=NCC(c3cc(F)c(F)c(F)c3)N21
InChIInChI=1S/C19H17F3N6O2/c1-9-14(3-10(8-29)6-23-9)25-17-26-19(30)27(2)18-24-7-15(28(17)18)11-4-12(20)16(22)13(21)5-11/h3-6,15,29H,7-8H2,1-2H3,(H,25,26,30)
InChIKeyIIKREDIFXNMALI-UHFFFAOYSA-N
XLogP2.36
TPSA93.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(hydroxymethyl)-2-methyl-3-pyridinyl]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-(hydroxymethyl)-2-methyl-3-pyridinyl]imino]-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one (CID 146363996) is 4-[[5-(hydroxymethyl)-2-methyl-3-pyridinyl]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-(hydroxymethyl)-2-methyl-3-pyridinyl]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-(hydroxymethyl)-2-methyl-3-pyridinyl]imino]-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one is Cc1ncc(CO)cc1/N=C1\NC(=O)N(C)C2=NCC(c3cc(F)c(F)c(F)c3)N21.
What is the InChIKey of 4-[[5-(hydroxymethyl)-2-methyl-3-pyridinyl]imino]-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
The InChIKey is IIKREDIFXNMALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N6O2/c1-9-14(3-10(8-29)6-23-9)25-17-26-19(30)27(2)18-24-7-15(28(17)18)11-4-12(20)16(22)13(21)5-11/h3-6,15,29H,7-8H2,1-2H3,(H,25,26,30).
What are the key properties of 4-[[5-(hydroxymethyl)-2-methyl-3-pyridinyl]imino]-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
4-[[5-(hydroxymethyl)-2-methyl-3-pyridinyl]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 418.38 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(hydroxymethyl)-2-methyl-3-pyridinyl]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 146363996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).