4-(4,5-dimethoxy-2-methylanilino)-6-(3,4,5-trifluorophenyl)-7,8-dihydro-6H-imidazo[1,2-a][1,3,5]triazin-2-one

C20H18F3N5O3 — CID 139421395

IUPAC4-(4,5-dimethoxy-2-methylanilino)-6-(3,4,5-trifluorophenyl)-7,8-dihydro-6H-imidazo[1,2-a][1,3,5]triazin-2-one
SMILESCOc1cc(C)c(Nc2nc(=O)nc3n2C(c2cc(F)c(F)c(F)c2)CN3)cc1OC
InChIInChI=1S/C20H18F3N5O3/c1-9-4-15(30-2)16(31-3)7-13(9)25-19-27-20(29)26-18-24-8-14(28(18)19)10-5-11(21)17(23)12(22)6-10/h4-7,14H,8H2,1-3H3,(H2,24,25,26,27,29)
InChIKeyFSLBUTNANKUWQA-UHFFFAOYSA-N
MW433.39 g/mol
LogP3.14
Rot. Bonds5

About 4-(4,5-dimethoxy-2-methylanilino)-6-(3,4,5-trifluorophenyl)-7,8-dihydro-6H-imidazo[1,2-a][1,3,5]triazin-2-one

4-(4,5-dimethoxy-2-methylanilino)-6-(3,4,5-trifluorophenyl)-7,8-dihydro-6H-imidazo[1,2-a][1,3,5]triazin-2-one (PubChem CID 139421395) has the molecular formula C20H18F3N5O3 and a molecular weight of 433.39 g/mol. Its IUPAC name is 4-(4,5-dimethoxy-2-methylanilino)-6-(3,4,5-trifluorophenyl)-7,8-dihydro-6H-imidazo[1,2-a][1,3,5]triazin-2-one.

Molecular Properties

Compound Name4-(4,5-dimethoxy-2-methylanilino)-6-(3,4,5-trifluorophenyl)-7,8-dihydro-6H-imidazo[1,2-a][1,3,5]triazin-2-one
PubChem CID139421395
Molecular FormulaC20H18F3N5O3
Molecular Weight433.39 g/mol
Exact Mass433.14
IUPAC Name4-(4,5-dimethoxy-2-methylanilino)-6-(3,4,5-trifluorophenyl)-7,8-dihydro-6H-imidazo[1,2-a][1,3,5]triazin-2-one
SMILESCOc1cc(C)c(Nc2nc(=O)nc3n2C(c2cc(F)c(F)c(F)c2)CN3)cc1OC
InChIInChI=1S/C20H18F3N5O3/c1-9-4-15(30-2)16(31-3)7-13(9)25-19-27-20(29)26-18-24-8-14(28(18)19)10-5-11(21)17(23)12(22)6-10/h4-7,14H,8H2,1-3H3,(H2,24,25,26,27,29)
InChIKeyFSLBUTNANKUWQA-UHFFFAOYSA-N
XLogP3.14
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dimethoxy-2-methylanilino)-6-(3,4,5-trifluorophenyl)-7,8-dihydro-6H-imidazo[1,2-a][1,3,5]triazin-2-one?
The IUPAC name of 4-(4,5-dimethoxy-2-methylanilino)-6-(3,4,5-trifluorophenyl)-7,8-dihydro-6H-imidazo[1,2-a][1,3,5]triazin-2-one (CID 139421395) is 4-(4,5-dimethoxy-2-methylanilino)-6-(3,4,5-trifluorophenyl)-7,8-dihydro-6H-imidazo[1,2-a][1,3,5]triazin-2-one.
What is the SMILES notation for 4-(4,5-dimethoxy-2-methylanilino)-6-(3,4,5-trifluorophenyl)-7,8-dihydro-6H-imidazo[1,2-a][1,3,5]triazin-2-one?
The canonical SMILES for 4-(4,5-dimethoxy-2-methylanilino)-6-(3,4,5-trifluorophenyl)-7,8-dihydro-6H-imidazo[1,2-a][1,3,5]triazin-2-one is COc1cc(C)c(Nc2nc(=O)nc3n2C(c2cc(F)c(F)c(F)c2)CN3)cc1OC.
What is the InChIKey of 4-(4,5-dimethoxy-2-methylanilino)-6-(3,4,5-trifluorophenyl)-7,8-dihydro-6H-imidazo[1,2-a][1,3,5]triazin-2-one?
The InChIKey is FSLBUTNANKUWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O3/c1-9-4-15(30-2)16(31-3)7-13(9)25-19-27-20(29)26-18-24-8-14(28(18)19)10-5-11(21)17(23)12(22)6-10/h4-7,14H,8H2,1-3H3,(H2,24,25,26,27,29).
What are the key properties of 4-(4,5-dimethoxy-2-methylanilino)-6-(3,4,5-trifluorophenyl)-7,8-dihydro-6H-imidazo[1,2-a][1,3,5]triazin-2-one?
4-(4,5-dimethoxy-2-methylanilino)-6-(3,4,5-trifluorophenyl)-7,8-dihydro-6H-imidazo[1,2-a][1,3,5]triazin-2-one has a molecular weight of 433.39 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dimethoxy-2-methylanilino)-6-(3,4,5-trifluorophenyl)-7,8-dihydro-6H-imidazo[1,2-a][1,3,5]triazin-2-one is sourced from PubChem (CID 139421395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).