[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 5-nitro-2-pyrrolidin-1-ylbenzoate

C22H23N7O5 — CID 27028101

About [4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 5-nitro-2-pyrrolidin-1-ylbenzoate

[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 5-nitro-2-pyrrolidin-1-ylbenzoate (PubChem CID 27028101) has the molecular formula C22H23N7O5 and a molecular weight of 465.47 g/mol. Its IUPAC name is [4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 5-nitro-2-pyrrolidin-1-ylbenzoate.

Molecular Properties

• Compound Name: [4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 5-nitro-2-pyrrolidin-1-ylbenzoate
• PubChem CID: 27028101
• Molecular Formula: C22H23N7O5
• Molecular Weight: 465.47 g/mol
• Exact Mass: 465.18
• IUPAC Name: [4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 5-nitro-2-pyrrolidin-1-ylbenzoate
• SMILES: COc1ccccc1Nc1nc(N)nc(COC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)n1
• InChI: InChI=1S/C22H23N7O5/c1-33-18-7-3-2-6-16(18)24-22-26-19(25-21(23)27-22)13-34-20(30)15-12-14(29(31)32)8-9-17(15)28-10-4-5-11-28/h2-3,6-9,12H,4-5,10-11,13H2,1H3,(H3,23,24,25,26,27)
• InChIKey: BNNOEAAUHKSRLG-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 158.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.47
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 5-nitro-2-pyrrolidin-1-ylbenzoate?

The IUPAC name of [4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 5-nitro-2-pyrrolidin-1-ylbenzoate (CID 27028101) is [4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 5-nitro-2-pyrrolidin-1-ylbenzoate.

What is the SMILES notation for [4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 5-nitro-2-pyrrolidin-1-ylbenzoate?

The canonical SMILES for [4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 5-nitro-2-pyrrolidin-1-ylbenzoate is COc1ccccc1Nc1nc(N)nc(COC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)n1.

What is the InChIKey of [4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 5-nitro-2-pyrrolidin-1-ylbenzoate?

The InChIKey is BNNOEAAUHKSRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O5/c1-33-18-7-3-2-6-16(18)24-22-26-19(25-21(23)27-22)13-34-20(30)15-12-14(29(31)32)8-9-17(15)28-10-4-5-11-28/h2-3,6-9,12H,4-5,10-11,13H2,1H3,(H3,23,24,25,26,27).

What are the key properties of [4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 5-nitro-2-pyrrolidin-1-ylbenzoate?

[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 5-nitro-2-pyrrolidin-1-ylbenzoate has a molecular weight of 465.47 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 5-nitro-2-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 27028101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).