methyl 4-[(E)-1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethoxyiminomethyl]benzoate

C20H20N6O3 — CID 42923829

IUPACmethyl 4-[(E)-1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethoxyiminomethyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/OC(C)c2nc(N)nc(Nc3ccccc3)n2)cc1
InChIInChI=1S/C20H20N6O3/c1-13(29-22-12-14-8-10-15(11-9-14)18(27)28-2)17-24-19(21)26-20(25-17)23-16-6-4-3-5-7-16/h3-13H,1-2H3,(H3,21,23,24,25,26)/b22-12+
InChIKeyVDXZARBSKFKNOB-WSDLNYQXSA-N
MW392.42 g/mol
LogP3.10
Rot. Bonds7

About methyl 4-[(E)-1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethoxyiminomethyl]benzoate

methyl 4-[(E)-1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethoxyiminomethyl]benzoate (PubChem CID 42923829) has the molecular formula C20H20N6O3 and a molecular weight of 392.42 g/mol. Its IUPAC name is methyl 4-[(E)-1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethoxyiminomethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethoxyiminomethyl]benzoate
PubChem CID42923829
Molecular FormulaC20H20N6O3
Molecular Weight392.42 g/mol
Exact Mass392.16
IUPAC Namemethyl 4-[(E)-1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethoxyiminomethyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/OC(C)c2nc(N)nc(Nc3ccccc3)n2)cc1
InChIInChI=1S/C20H20N6O3/c1-13(29-22-12-14-8-10-15(11-9-14)18(27)28-2)17-24-19(21)26-20(25-17)23-16-6-4-3-5-7-16/h3-13H,1-2H3,(H3,21,23,24,25,26)/b22-12+
InChIKeyVDXZARBSKFKNOB-WSDLNYQXSA-N
XLogP3.10
TPSA124.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6-[1-(methylamino)ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 18126026
methyl 4-[(E)-[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]oxyiminomethyl]benzoate
CID 24511681
methane;methyl 4-anilinobenzoate
CID 160948347
methyl 4-[(2-anilino-6-methylpyrimidin-4-yl)amino]benzoate
CID 112926950
6-[(1R)-1-(2-fluorophenyl)sulfanylethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 51927587
methyl 4-[(diphenylhydrazinylidene)methyl]benzoate
CID 5187336
methyl 4-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methoxy]-3-nitrobenzoate
CID 26971082
methyl 4-[(E)-[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl]oxyiminomethyl]benzoate
CID 24511676
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-iodobenzoate
CID 28559006
methyl 3-[(4-amino-6-cyano-1,3,5-triazin-2-yl)amino]benzoate
CID 118481445
4-O-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 22109841
2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)amino]propan-1-ol
CID 141026020

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethoxyiminomethyl]benzoate?
The IUPAC name of methyl 4-[(E)-1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethoxyiminomethyl]benzoate (CID 42923829) is methyl 4-[(E)-1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethoxyiminomethyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethoxyiminomethyl]benzoate?
The canonical SMILES for methyl 4-[(E)-1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethoxyiminomethyl]benzoate is COC(=O)c1ccc(/C=N/OC(C)c2nc(N)nc(Nc3ccccc3)n2)cc1.
What is the InChIKey of methyl 4-[(E)-1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethoxyiminomethyl]benzoate?
The InChIKey is VDXZARBSKFKNOB-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H20N6O3/c1-13(29-22-12-14-8-10-15(11-9-14)18(27)28-2)17-24-19(21)26-20(25-17)23-16-6-4-3-5-7-16/h3-13H,1-2H3,(H3,21,23,24,25,26)/b22-12+.
What are the key properties of methyl 4-[(E)-1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethoxyiminomethyl]benzoate?
methyl 4-[(E)-1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethoxyiminomethyl]benzoate has a molecular weight of 392.42 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethoxyiminomethyl]benzoate is sourced from PubChem (CID 42923829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).