[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(3,4-dimethoxyphenyl)acetate

C21H23N5O4 — CID 7669424

IUPAC[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(3,4-dimethoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCc2nc(N)nc(Nc3ccccc3C)n2)cc1OC
InChIInChI=1S/C21H23N5O4/c1-13-6-4-5-7-15(13)23-21-25-18(24-20(22)26-21)12-30-19(27)11-14-8-9-16(28-2)17(10-14)29-3/h4-10H,11-12H2,1-3H3,(H3,22,23,24,25,26)
InChIKeyATKJOCOAUJQUJQ-UHFFFAOYSA-N
MW409.45 g/mol
LogP2.81
Rot. Bonds8

About [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(3,4-dimethoxyphenyl)acetate

[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(3,4-dimethoxyphenyl)acetate (PubChem CID 7669424) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(3,4-dimethoxyphenyl)acetate.

Molecular Properties

Compound Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(3,4-dimethoxyphenyl)acetate
PubChem CID7669424
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(3,4-dimethoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCc2nc(N)nc(Nc3ccccc3C)n2)cc1OC
InChIInChI=1S/C21H23N5O4/c1-13-6-4-5-7-15(13)23-21-25-18(24-20(22)26-21)12-30-19(27)11-14-8-9-16(28-2)17(10-14)29-3/h4-10H,11-12H2,1-3H3,(H3,22,23,24,25,26)
InChIKeyATKJOCOAUJQUJQ-UHFFFAOYSA-N
XLogP2.81
TPSA121.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(3,4-dimethoxyphenyl)acetate 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

[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-naphthalen-1-ylacetate
CID 7889562
[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 2-(3-methoxyphenyl)acetate
CID 8792735
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-methoxy-4-methylsulfanylbenzoate
CID 7669489
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(3-methylphenoxy)acetate
CID 7754352
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-aminopyrazine-2-carboxylate
CID 7274834
[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2-[(3,5-dimethylbenzoyl)amino]acetate
CID 34786138
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(3,4-dichlorophenyl)acetate
CID 7593484
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-fluorobenzoate
CID 2523878
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(4-cyanophenoxy)acetate
CID 4847727
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl hexa-2,4-dienoate
CID 71954066
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2681534
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-amino-3,5-dichlorobenzoate
CID 18226008

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(3,4-dimethoxyphenyl)acetate?
The IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(3,4-dimethoxyphenyl)acetate (CID 7669424) is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(3,4-dimethoxyphenyl)acetate.
What is the SMILES notation for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(3,4-dimethoxyphenyl)acetate?
The canonical SMILES for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(3,4-dimethoxyphenyl)acetate is COc1ccc(CC(=O)OCc2nc(N)nc(Nc3ccccc3C)n2)cc1OC.
What is the InChIKey of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(3,4-dimethoxyphenyl)acetate?
The InChIKey is ATKJOCOAUJQUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-13-6-4-5-7-15(13)23-21-25-18(24-20(22)26-21)12-30-19(27)11-14-8-9-16(28-2)17(10-14)29-3/h4-10H,11-12H2,1-3H3,(H3,22,23,24,25,26).
What are the key properties of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(3,4-dimethoxyphenyl)acetate?
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(3,4-dimethoxyphenyl)acetate has a molecular weight of 409.45 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(3,4-dimethoxyphenyl)acetate is sourced from PubChem (CID 7669424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).