6-(3,5-difluorophenyl)-4-(4-methoxy-2-methylphenyl)imino-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one

C20H19F2N5O2 — CID 139421327

IUPAC6-(3,5-difluorophenyl)-4-(4-methoxy-2-methylphenyl)imino-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
SMILESCOc1ccc(/N=C2\NC(=O)N(C)C3=NCC(c4cc(F)cc(F)c4)N32)c(C)c1
InChIInChI=1S/C20H19F2N5O2/c1-11-6-15(29-3)4-5-16(11)24-18-25-20(28)26(2)19-23-10-17(27(18)19)12-7-13(21)9-14(22)8-12/h4-9,17H,10H2,1-3H3,(H,24,25,28)
InChIKeyOHVJNDVFWNZMHB-UHFFFAOYSA-N
MW399.40 g/mol
LogP3.34
Rot. Bonds3

About 6-(3,5-difluorophenyl)-4-(4-methoxy-2-methylphenyl)imino-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one

6-(3,5-difluorophenyl)-4-(4-methoxy-2-methylphenyl)imino-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one (PubChem CID 139421327) has the molecular formula C20H19F2N5O2 and a molecular weight of 399.40 g/mol. Its IUPAC name is 6-(3,5-difluorophenyl)-4-(4-methoxy-2-methylphenyl)imino-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one.

Molecular Properties

Compound Name6-(3,5-difluorophenyl)-4-(4-methoxy-2-methylphenyl)imino-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
PubChem CID139421327
Molecular FormulaC20H19F2N5O2
Molecular Weight399.40 g/mol
Exact Mass399.15
IUPAC Name6-(3,5-difluorophenyl)-4-(4-methoxy-2-methylphenyl)imino-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
SMILESCOc1ccc(/N=C2\NC(=O)N(C)C3=NCC(c4cc(F)cc(F)c4)N32)c(C)c1
InChIInChI=1S/C20H19F2N5O2/c1-11-6-15(29-3)4-5-16(11)24-18-25-20(28)26(2)19-23-10-17(27(18)19)12-7-13(21)9-14(22)8-12/h4-9,17H,10H2,1-3H3,(H,24,25,28)
InChIKeyOHVJNDVFWNZMHB-UHFFFAOYSA-N
XLogP3.34
TPSA69.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3,5-difluorophenyl)-4-(4-methoxy-2-methylphenyl)imino-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
The IUPAC name of 6-(3,5-difluorophenyl)-4-(4-methoxy-2-methylphenyl)imino-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one (CID 139421327) is 6-(3,5-difluorophenyl)-4-(4-methoxy-2-methylphenyl)imino-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one.
What is the SMILES notation for 6-(3,5-difluorophenyl)-4-(4-methoxy-2-methylphenyl)imino-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
The canonical SMILES for 6-(3,5-difluorophenyl)-4-(4-methoxy-2-methylphenyl)imino-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one is COc1ccc(/N=C2\NC(=O)N(C)C3=NCC(c4cc(F)cc(F)c4)N32)c(C)c1.
What is the InChIKey of 6-(3,5-difluorophenyl)-4-(4-methoxy-2-methylphenyl)imino-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
The InChIKey is OHVJNDVFWNZMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N5O2/c1-11-6-15(29-3)4-5-16(11)24-18-25-20(28)26(2)19-23-10-17(27(18)19)12-7-13(21)9-14(22)8-12/h4-9,17H,10H2,1-3H3,(H,24,25,28).
What are the key properties of 6-(3,5-difluorophenyl)-4-(4-methoxy-2-methylphenyl)imino-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
6-(3,5-difluorophenyl)-4-(4-methoxy-2-methylphenyl)imino-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one has a molecular weight of 399.40 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-difluorophenyl)-4-(4-methoxy-2-methylphenyl)imino-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one is sourced from PubChem (CID 139421327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).