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

C21H22N6O3 — CID 22108401

IUPAC[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 3-benzamidopropanoate
SMILESCc1ccc(Nc2nc(N)nc(COC(=O)CCNC(=O)c3ccccc3)n2)cc1
InChIInChI=1S/C21H22N6O3/c1-14-7-9-16(10-8-14)24-21-26-17(25-20(22)27-21)13-30-18(28)11-12-23-19(29)15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,23,29)(H3,22,24,25,26,27)
InChIKeyXWFOKGCURQBMOR-UHFFFAOYSA-N
MW406.45 g/mol
LogP2.37
Rot. Bonds8

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

[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 3-benzamidopropanoate (PubChem CID 22108401) has the molecular formula C21H22N6O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 3-benzamidopropanoate.

Molecular Properties

Compound Name[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 3-benzamidopropanoate
PubChem CID22108401
Molecular FormulaC21H22N6O3
Molecular Weight406.45 g/mol
Exact Mass406.18
IUPAC Name[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 3-benzamidopropanoate
SMILESCc1ccc(Nc2nc(N)nc(COC(=O)CCNC(=O)c3ccccc3)n2)cc1
InChIInChI=1S/C21H22N6O3/c1-14-7-9-16(10-8-14)24-21-26-17(25-20(22)27-21)13-30-18(28)11-12-23-19(29)15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,23,29)(H3,22,24,25,26,27)
InChIKeyXWFOKGCURQBMOR-UHFFFAOYSA-N
XLogP2.37
TPSA132.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 3-benzamidopropanoate 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-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate
CID 47012077
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-methoxyacetate
CID 7631048
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-(4-methoxyphenoxy)butanoate
CID 7631826
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-chlorobenzoate
CID 7614620
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
CID 27549295
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2,6-dimethoxybenzoate
CID 8025677
2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methoxy]benzamide
CID 7614398
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 28568700
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-[(2-phenylacetyl)amino]acetate
CID 27263523
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(4-ethylphenoxy)acetate
CID 7631130
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 3-nitrobenzoate
CID 7614619
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methylbenzoyl)benzoate
CID 27012987

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 3-benzamidopropanoate?
The IUPAC name of [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 3-benzamidopropanoate (CID 22108401) is [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 3-benzamidopropanoate.
What is the SMILES notation for [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 3-benzamidopropanoate?
The canonical SMILES for [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 3-benzamidopropanoate is Cc1ccc(Nc2nc(N)nc(COC(=O)CCNC(=O)c3ccccc3)n2)cc1.
What is the InChIKey of [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 3-benzamidopropanoate?
The InChIKey is XWFOKGCURQBMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3/c1-14-7-9-16(10-8-14)24-21-26-17(25-20(22)27-21)13-30-18(28)11-12-23-19(29)15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,23,29)(H3,22,24,25,26,27).
What are the key properties of [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 3-benzamidopropanoate?
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 3-benzamidopropanoate has a molecular weight of 406.45 g/mol, XLogP of 2.37, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 3-benzamidopropanoate is sourced from PubChem (CID 22108401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).