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

C21H24N8O2 — CID 22478773

IUPAC4-[[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]methyl]-N-(2-aminophenyl)benzamide
SMILESNc1nc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)nc(N2CCOCC2)n1
InChIInChI=1S/C21H24N8O2/c22-16-3-1-2-4-17(16)25-18(30)15-7-5-14(6-8-15)13-24-20-26-19(23)27-21(28-20)29-9-11-31-12-10-29/h1-8H,9-13,22H2,(H,25,30)(H3,23,24,26,27,28)
InChIKeyOAYMDQYASRZPRZ-UHFFFAOYSA-N
MW420.48 g/mol
LogP1.74
Rot. Bonds6

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

4-[[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]methyl]-N-(2-aminophenyl)benzamide (PubChem CID 22478773) has the molecular formula C21H24N8O2 and a molecular weight of 420.48 g/mol. Its IUPAC name is 4-[[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]methyl]-N-(2-aminophenyl)benzamide.

Molecular Properties

Compound Name4-[[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]methyl]-N-(2-aminophenyl)benzamide
PubChem CID22478773
Molecular FormulaC21H24N8O2
Molecular Weight420.48 g/mol
Exact Mass420.20
IUPAC Name4-[[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]methyl]-N-(2-aminophenyl)benzamide
SMILESNc1nc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)nc(N2CCOCC2)n1
InChIInChI=1S/C21H24N8O2/c22-16-3-1-2-4-17(16)25-18(30)15-7-5-14(6-8-15)13-24-20-26-19(23)27-21(28-20)29-9-11-31-12-10-29/h1-8H,9-13,22H2,(H,25,30)(H3,23,24,26,27,28)
InChIKeyOAYMDQYASRZPRZ-UHFFFAOYSA-N
XLogP1.74
TPSA144.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]methyl]-N-(2-aminophenyl)benzamide?
The IUPAC name of 4-[[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]methyl]-N-(2-aminophenyl)benzamide (CID 22478773) is 4-[[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]methyl]-N-(2-aminophenyl)benzamide.
What is the SMILES notation for 4-[[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]methyl]-N-(2-aminophenyl)benzamide?
The canonical SMILES for 4-[[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]methyl]-N-(2-aminophenyl)benzamide is Nc1nc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)nc(N2CCOCC2)n1.
What is the InChIKey of 4-[[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]methyl]-N-(2-aminophenyl)benzamide?
The InChIKey is OAYMDQYASRZPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8O2/c22-16-3-1-2-4-17(16)25-18(30)15-7-5-14(6-8-15)13-24-20-26-19(23)27-21(28-20)29-9-11-31-12-10-29/h1-8H,9-13,22H2,(H,25,30)(H3,23,24,26,27,28).
What are the key properties of 4-[[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]methyl]-N-(2-aminophenyl)benzamide?
4-[[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]methyl]-N-(2-aminophenyl)benzamide has a molecular weight of 420.48 g/mol, XLogP of 1.74, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]methyl]-N-(2-aminophenyl)benzamide is sourced from PubChem (CID 22478773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).