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

C19H18F2N6O2 — CID 139421760

IUPAC6-(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
SMILESCc1ccc(CO)cc1/N=C1\NC(=O)N(C)C2=NCC(c3cc(F)nc(F)c3)N21
InChIInChI=1S/C19H18F2N6O2/c1-10-3-4-11(9-28)5-13(10)23-17-25-19(29)26(2)18-22-8-14(27(17)18)12-6-15(20)24-16(21)7-12/h3-7,14,28H,8-9H2,1-2H3,(H,23,25,29)
InChIKeyUSMGYARUPHNXMS-UHFFFAOYSA-N
MW400.39 g/mol
LogP2.22
Rot. Bonds3

About 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

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 (PubChem CID 139421760) has the molecular formula C19H18F2N6O2 and a molecular weight of 400.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID139421760
Molecular FormulaC19H18F2N6O2
Molecular Weight400.39 g/mol
Exact Mass400.15
IUPAC Name6-(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
SMILESCc1ccc(CO)cc1/N=C1\NC(=O)N(C)C2=NCC(c3cc(F)nc(F)c3)N21
InChIInChI=1S/C19H18F2N6O2/c1-10-3-4-11(9-28)5-13(10)23-17-25-19(29)26(2)18-22-8-14(27(17)18)12-6-15(20)24-16(21)7-12/h3-7,14,28H,8-9H2,1-2H3,(H,23,25,29)
InChIKeyUSMGYARUPHNXMS-UHFFFAOYSA-N
XLogP2.22
TPSA93.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(CO)cc1/N=C1\NC(=O)N(C)C2=NCC(c3cc(F)nc(F)c3)N21.
What is the InChIKey of 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?
The InChIKey is USMGYARUPHNXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N6O2/c1-10-3-4-11(9-28)5-13(10)23-17-25-19(29)26(2)18-22-8-14(27(17)18)12-6-15(20)24-16(21)7-12/h3-7,14,28H,8-9H2,1-2H3,(H,23,25,29).
What are the key properties of 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?
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 has a molecular weight of 400.39 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139421760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).