ethyl 4-[[5-(2,4-dimethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate

C20H21N5O4 — CID 112968026

IUPACethyl 4-[[5-(2,4-dimethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nncc(Nc3ccc(OC)cc3OC)n2)cc1
InChIInChI=1S/C20H21N5O4/c1-4-29-19(26)13-5-7-14(8-6-13)22-20-24-18(12-21-25-20)23-16-10-9-15(27-2)11-17(16)28-3/h5-12H,4H2,1-3H3,(H2,22,23,24,25)
InChIKeyVRHFENNYYHYMNF-UHFFFAOYSA-N
MW395.42 g/mol
LogP3.55
Rot. Bonds8

About ethyl 4-[[5-(2,4-dimethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate

ethyl 4-[[5-(2,4-dimethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate (PubChem CID 112968026) has the molecular formula C20H21N5O4 and a molecular weight of 395.42 g/mol. Its IUPAC name is ethyl 4-[[5-(2,4-dimethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[5-(2,4-dimethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate
PubChem CID112968026
Molecular FormulaC20H21N5O4
Molecular Weight395.42 g/mol
Exact Mass395.16
IUPAC Nameethyl 4-[[5-(2,4-dimethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nncc(Nc3ccc(OC)cc3OC)n2)cc1
InChIInChI=1S/C20H21N5O4/c1-4-29-19(26)13-5-7-14(8-6-13)22-20-24-18(12-21-25-20)23-16-10-9-15(27-2)11-17(16)28-3/h5-12H,4H2,1-3H3,(H2,22,23,24,25)
InChIKeyVRHFENNYYHYMNF-UHFFFAOYSA-N
XLogP3.55
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[[5-(2,4-dimethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112967449
ethyl 4-[[5-(2-ethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112967490
ethyl 4-[[3-(3,4-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112963450
ethyl 4-[[3-[(4-methoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112951285
ethyl 4-[(5-anilino-1,2,4-triazin-3-yl)amino]benzoate
CID 112961606
ethyl 4-[[5-[2-(3-methoxyphenyl)ethylamino]-1,2,4-triazin-3-yl]amino]benzoate
CID 112954205
5-N-(2,5-dimethoxyphenyl)-3-N-(4-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967620
5-N-[4-(diethylamino)phenyl]-3-N-(2,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112968056
ethyl 2-[[5-(4-methoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112967384
methyl 3-[[3-(4-ethoxycarbonylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968674
ethyl 4-[[3-(3-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112962128
methyl 4-[[5-(4-ethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112967580

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(2,4-dimethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[5-(2,4-dimethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate (CID 112968026) is ethyl 4-[[5-(2,4-dimethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[5-(2,4-dimethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[5-(2,4-dimethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2nncc(Nc3ccc(OC)cc3OC)n2)cc1.
What is the InChIKey of ethyl 4-[[5-(2,4-dimethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate?
The InChIKey is VRHFENNYYHYMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4/c1-4-29-19(26)13-5-7-14(8-6-13)22-20-24-18(12-21-25-20)23-16-10-9-15(27-2)11-17(16)28-3/h5-12H,4H2,1-3H3,(H2,22,23,24,25).
What are the key properties of ethyl 4-[[5-(2,4-dimethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate?
ethyl 4-[[5-(2,4-dimethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate has a molecular weight of 395.42 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-(2,4-dimethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate is sourced from PubChem (CID 112968026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).