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

C22H25N7O5S — CID 24980563

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

[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate (PubChem CID 24980563) has the molecular formula C22H25N7O5S and a molecular weight of 499.55 g/mol. Its IUPAC name is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate.

Molecular Properties

• Compound Name: [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate
• PubChem CID: 24980563
• Molecular Formula: C22H25N7O5S
• Molecular Weight: 499.55 g/mol
• Exact Mass: 499.16
• IUPAC Name: [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate
• SMILES: CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCc2nc(N)nc(Nc3ccccc3C)n2)cc1
• InChI: InChI=1S/C22H25N7O5S/c1-14-5-3-4-6-18(14)26-22-28-19(27-21(23)29-22)13-34-20(31)11-12-24-35(32,33)17-9-7-16(8-10-17)25-15(2)30/h3-10,24H,11-13H2,1-2H3,(H,25,30)(H3,23,26,27,28,29)
• InChIKey: SYSCPYJKUUFKIK-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 178.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.55
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate?

The IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate (CID 24980563) is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate.

What is the SMILES notation for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate?

The canonical SMILES for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate is CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCc2nc(N)nc(Nc3ccccc3C)n2)cc1.

What is the InChIKey of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate?

The InChIKey is SYSCPYJKUUFKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O5S/c1-14-5-3-4-6-18(14)26-22-28-19(27-21(23)29-22)13-34-20(31)11-12-24-35(32,33)17-9-7-16(8-10-17)25-15(2)30/h3-10,24H,11-13H2,1-2H3,(H,25,30)(H3,23,26,27,28,29).

What are the key properties of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate?

[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate has a molecular weight of 499.55 g/mol, XLogP of 1.88, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 24980563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).