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

C20H17F4N5O2 — CID 139421231

IUPAC4-(3-fluoro-4-methoxy-2-methylphenyl)imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
SMILESCOc1ccc(/N=C2\NC(=O)N(C)C3=NCC(c4cc(F)c(F)c(F)c4)N32)c(C)c1F
InChIInChI=1S/C20H17F4N5O2/c1-9-13(4-5-15(31-3)16(9)23)26-18-27-20(30)28(2)19-25-8-14(29(18)19)10-6-11(21)17(24)12(22)7-10/h4-7,14H,8H2,1-3H3,(H,26,27,30)
InChIKeyHEKRZHXYSNVQCZ-UHFFFAOYSA-N
MW435.38 g/mol
LogP3.62
Rot. Bonds3

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

4-(3-fluoro-4-methoxy-2-methylphenyl)imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one (PubChem CID 139421231) has the molecular formula C20H17F4N5O2 and a molecular weight of 435.38 g/mol. Its IUPAC name is 4-(3-fluoro-4-methoxy-2-methylphenyl)imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one.

Molecular Properties

Compound Name4-(3-fluoro-4-methoxy-2-methylphenyl)imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
PubChem CID139421231
Molecular FormulaC20H17F4N5O2
Molecular Weight435.38 g/mol
Exact Mass435.13
IUPAC Name4-(3-fluoro-4-methoxy-2-methylphenyl)imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
SMILESCOc1ccc(/N=C2\NC(=O)N(C)C3=NCC(c4cc(F)c(F)c(F)c4)N32)c(C)c1F
InChIInChI=1S/C20H17F4N5O2/c1-9-13(4-5-15(31-3)16(9)23)26-18-27-20(30)28(2)19-25-8-14(29(18)19)10-6-11(21)17(24)12(22)7-10/h4-7,14H,8H2,1-3H3,(H,26,27,30)
InChIKeyHEKRZHXYSNVQCZ-UHFFFAOYSA-N
XLogP3.62
TPSA69.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.38
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-fluoro-4-methoxy-2-methylphenyl)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-(3-fluoro-4-methoxy-2-methylphenyl)imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one (CID 139421231) is 4-(3-fluoro-4-methoxy-2-methylphenyl)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-(3-fluoro-4-methoxy-2-methylphenyl)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-(3-fluoro-4-methoxy-2-methylphenyl)imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one is COc1ccc(/N=C2\NC(=O)N(C)C3=NCC(c4cc(F)c(F)c(F)c4)N32)c(C)c1F.
What is the InChIKey of 4-(3-fluoro-4-methoxy-2-methylphenyl)imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
The InChIKey is HEKRZHXYSNVQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N5O2/c1-9-13(4-5-15(31-3)16(9)23)26-18-27-20(30)28(2)19-25-8-14(29(18)19)10-6-11(21)17(24)12(22)7-10/h4-7,14H,8H2,1-3H3,(H,26,27,30).
What are the key properties of 4-(3-fluoro-4-methoxy-2-methylphenyl)imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
4-(3-fluoro-4-methoxy-2-methylphenyl)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 435.38 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-4-methoxy-2-methylphenyl)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 139421231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).