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

C21H20F3N5O2 — CID 146363986

IUPAC4-[(1R)-1-(4-methoxyphenyl)ethyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
SMILESCOc1ccc([C@@H](C)/N=C2\NC(=O)N(C)C3=NCC(c4cc(F)c(F)c(F)c4)N32)cc1
InChIInChI=1S/C21H20F3N5O2/c1-11(12-4-6-14(31-3)7-5-12)26-19-27-21(30)28(2)20-25-10-17(29(19)20)13-8-15(22)18(24)16(23)9-13/h4-9,11,17H,10H2,1-3H3,(H,26,27,30)/t11-,17?/m1/s1
InChIKeyHIMHAFKMCKUGNU-VCQTYVLVSA-N
MW431.42 g/mol
LogP3.60
Rot. Bonds4

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

4-[(1R)-1-(4-methoxyphenyl)ethyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one (PubChem CID 146363986) has the molecular formula C21H20F3N5O2 and a molecular weight of 431.42 g/mol. Its IUPAC name is 4-[(1R)-1-(4-methoxyphenyl)ethyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one.

Molecular Properties

Compound Name4-[(1R)-1-(4-methoxyphenyl)ethyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
PubChem CID146363986
Molecular FormulaC21H20F3N5O2
Molecular Weight431.42 g/mol
Exact Mass431.16
IUPAC Name4-[(1R)-1-(4-methoxyphenyl)ethyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
SMILESCOc1ccc([C@@H](C)/N=C2\NC(=O)N(C)C3=NCC(c4cc(F)c(F)c(F)c4)N32)cc1
InChIInChI=1S/C21H20F3N5O2/c1-11(12-4-6-14(31-3)7-5-12)26-19-27-21(30)28(2)20-25-10-17(29(19)20)13-8-15(22)18(24)16(23)9-13/h4-9,11,17H,10H2,1-3H3,(H,26,27,30)/t11-,17?/m1/s1
InChIKeyHIMHAFKMCKUGNU-VCQTYVLVSA-N
XLogP3.60
TPSA69.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 53.60
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-[(1R)-1-(4-methoxyphenyl)ethyl]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-[(1R)-1-(4-methoxyphenyl)ethyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one (CID 146363986) is 4-[(1R)-1-(4-methoxyphenyl)ethyl]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-[(1R)-1-(4-methoxyphenyl)ethyl]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-[(1R)-1-(4-methoxyphenyl)ethyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one is COc1ccc([C@@H](C)/N=C2\NC(=O)N(C)C3=NCC(c4cc(F)c(F)c(F)c4)N32)cc1.
What is the InChIKey of 4-[(1R)-1-(4-methoxyphenyl)ethyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
The InChIKey is HIMHAFKMCKUGNU-VCQTYVLVSA-N. The full InChI is InChI=1S/C21H20F3N5O2/c1-11(12-4-6-14(31-3)7-5-12)26-19-27-21(30)28(2)20-25-10-17(29(19)20)13-8-15(22)18(24)16(23)9-13/h4-9,11,17H,10H2,1-3H3,(H,26,27,30)/t11-,17?/m1/s1.
What are the key properties of 4-[(1R)-1-(4-methoxyphenyl)ethyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
4-[(1R)-1-(4-methoxyphenyl)ethyl]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 431.42 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-(4-methoxyphenyl)ethyl]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 146363986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).