methyl 3-[[2-(3,4,5-trimethoxyanilino)imidazo[1,2-a][1,3,5]triazin-4-yl]amino]benzoate

C22H22N6O5 — CID 118725341

IUPACmethyl 3-[[2-(3,4,5-trimethoxyanilino)imidazo[1,2-a][1,3,5]triazin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nc(Nc3cc(OC)c(OC)c(OC)c3)nc3nccn23)c1
InChIInChI=1S/C22H22N6O5/c1-30-16-11-15(12-17(31-2)18(16)32-3)24-20-26-21-23-8-9-28(21)22(27-20)25-14-7-5-6-13(10-14)19(29)33-4/h5-12H,1-4H3,(H2,23,24,25,26,27)
InChIKeySRGMHJRGDQMGLC-UHFFFAOYSA-N
MW450.46 g/mol
LogP3.42
Rot. Bonds8

About methyl 3-[[2-(3,4,5-trimethoxyanilino)imidazo[1,2-a][1,3,5]triazin-4-yl]amino]benzoate

methyl 3-[[2-(3,4,5-trimethoxyanilino)imidazo[1,2-a][1,3,5]triazin-4-yl]amino]benzoate (PubChem CID 118725341) has the molecular formula C22H22N6O5 and a molecular weight of 450.46 g/mol. Its IUPAC name is methyl 3-[[2-(3,4,5-trimethoxyanilino)imidazo[1,2-a][1,3,5]triazin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(3,4,5-trimethoxyanilino)imidazo[1,2-a][1,3,5]triazin-4-yl]amino]benzoate
PubChem CID118725341
Molecular FormulaC22H22N6O5
Molecular Weight450.46 g/mol
Exact Mass450.17
IUPAC Namemethyl 3-[[2-(3,4,5-trimethoxyanilino)imidazo[1,2-a][1,3,5]triazin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nc(Nc3cc(OC)c(OC)c(OC)c3)nc3nccn23)c1
InChIInChI=1S/C22H22N6O5/c1-30-16-11-15(12-17(31-2)18(16)32-3)24-20-26-21-23-8-9-28(21)22(27-20)25-14-7-5-6-13(10-14)19(29)33-4/h5-12H,1-4H3,(H2,23,24,25,26,27)
InChIKeySRGMHJRGDQMGLC-UHFFFAOYSA-N
XLogP3.42
TPSA121.13 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.46
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze methyl 3-[[2-(3,4,5-trimethoxyanilino)imidazo[1,2-a][1,3,5]triazin-4-yl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate
CID 4073777
3-[[4-(3-hydroxy-4,5-dimethoxyanilino)-1,3,5-triazin-2-yl]amino]benzoic acid
CID 142056685
3-[[1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-yl]amino]benzoic acid
CID 23535788
(3-methoxycarbonylphenyl) 3,4,5-trimethoxybenzoate
CID 8840220
methyl 5-(3-methoxyanilino)-2-methylimidazo[1,2-c]quinazoline-8-carboxylate
CID 168967689
methyl 3-[[4-(2-methoxy-5-methylanilino)pyrimidin-2-yl]amino]benzoate
CID 112905029
methyl 3-[[4-(2,5-dimethoxyanilino)pyrimidin-2-yl]amino]benzoate
CID 112905274
methyl 3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoate
CID 3338274
methyl 3-[(7,8-dimethoxyquinazolin-4-yl)amino]benzoate
CID 110434452
methyl 3-[[5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109249344
methyl 3-[[4-(3-chloro-4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930268
methyl 3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]benzoate
CID 112901585

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(3,4,5-trimethoxyanilino)imidazo[1,2-a][1,3,5]triazin-4-yl]amino]benzoate?
The IUPAC name of methyl 3-[[2-(3,4,5-trimethoxyanilino)imidazo[1,2-a][1,3,5]triazin-4-yl]amino]benzoate (CID 118725341) is methyl 3-[[2-(3,4,5-trimethoxyanilino)imidazo[1,2-a][1,3,5]triazin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-(3,4,5-trimethoxyanilino)imidazo[1,2-a][1,3,5]triazin-4-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-(3,4,5-trimethoxyanilino)imidazo[1,2-a][1,3,5]triazin-4-yl]amino]benzoate is COC(=O)c1cccc(Nc2nc(Nc3cc(OC)c(OC)c(OC)c3)nc3nccn23)c1.
What is the InChIKey of methyl 3-[[2-(3,4,5-trimethoxyanilino)imidazo[1,2-a][1,3,5]triazin-4-yl]amino]benzoate?
The InChIKey is SRGMHJRGDQMGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O5/c1-30-16-11-15(12-17(31-2)18(16)32-3)24-20-26-21-23-8-9-28(21)22(27-20)25-14-7-5-6-13(10-14)19(29)33-4/h5-12H,1-4H3,(H2,23,24,25,26,27).
What are the key properties of methyl 3-[[2-(3,4,5-trimethoxyanilino)imidazo[1,2-a][1,3,5]triazin-4-yl]amino]benzoate?
methyl 3-[[2-(3,4,5-trimethoxyanilino)imidazo[1,2-a][1,3,5]triazin-4-yl]amino]benzoate has a molecular weight of 450.46 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(3,4,5-trimethoxyanilino)imidazo[1,2-a][1,3,5]triazin-4-yl]amino]benzoate is sourced from PubChem (CID 118725341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).