N-(2-aminophenyl)-4-[[[4-amino-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide

C25H26N8O — CID 20785863

IUPACN-(2-aminophenyl)-4-[[[4-amino-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide
SMILESNc1nc(NCCc2ccccc2)nc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)n1
InChIInChI=1S/C25H26N8O/c26-20-8-4-5-9-21(20)30-22(34)19-12-10-18(11-13-19)16-29-25-32-23(27)31-24(33-25)28-15-14-17-6-2-1-3-7-17/h1-13H,14-16,26H2,(H,30,34)(H4,27,28,29,31,32,33)
InChIKeyUAILMHCJUQOMGV-UHFFFAOYSA-N
MW454.54 g/mol
LogP3.56
Rot. Bonds9

About N-(2-aminophenyl)-4-[[[4-amino-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide

N-(2-aminophenyl)-4-[[[4-amino-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide (PubChem CID 20785863) has the molecular formula C25H26N8O and a molecular weight of 454.54 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[[4-amino-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[[4-amino-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide
PubChem CID20785863
Molecular FormulaC25H26N8O
Molecular Weight454.54 g/mol
Exact Mass454.22
IUPAC NameN-(2-aminophenyl)-4-[[[4-amino-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide
SMILESNc1nc(NCCc2ccccc2)nc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)n1
InChIInChI=1S/C25H26N8O/c26-20-8-4-5-9-21(20)30-22(34)19-12-10-18(11-13-19)16-29-25-32-23(27)31-24(33-25)28-15-14-17-6-2-1-3-7-17/h1-13H,14-16,26H2,(H,30,34)(H4,27,28,29,31,32,33)
InChIKeyUAILMHCJUQOMGV-UHFFFAOYSA-N
XLogP3.56
TPSA143.87 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 53.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[[4-amino-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[[4-amino-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide (CID 20785863) is N-(2-aminophenyl)-4-[[[4-amino-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[[4-amino-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[[4-amino-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide is Nc1nc(NCCc2ccccc2)nc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)n1.
What is the InChIKey of N-(2-aminophenyl)-4-[[[4-amino-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide?
The InChIKey is UAILMHCJUQOMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8O/c26-20-8-4-5-9-21(20)30-22(34)19-12-10-18(11-13-19)16-29-25-32-23(27)31-24(33-25)28-15-14-17-6-2-1-3-7-17/h1-13H,14-16,26H2,(H,30,34)(H4,27,28,29,31,32,33).
What are the key properties of N-(2-aminophenyl)-4-[[[4-amino-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide?
N-(2-aminophenyl)-4-[[[4-amino-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide has a molecular weight of 454.54 g/mol, XLogP of 3.56, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[[4-amino-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide is sourced from PubChem (CID 20785863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).