6-[5-[4-amino-6-(octylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-1,3,5-triazine-2,4-diamine

C21H34N10 — CID 18926685

About 6-[5-[4-amino-6-(octylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-1,3,5-triazine-2,4-diamine

6-[5-[4-amino-6-(octylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-1,3,5-triazine-2,4-diamine (PubChem CID 18926685) has the molecular formula C21H34N10 and a molecular weight of 426.57 g/mol. Its IUPAC name is 6-[5-[4-amino-6-(octylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 6-[5-[4-amino-6-(octylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-1,3,5-triazine-2,4-diamine
• PubChem CID: 18926685
• Molecular Formula: C21H34N10
• Molecular Weight: 426.57 g/mol
• Exact Mass: 426.30
• IUPAC Name: 6-[5-[4-amino-6-(octylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-1,3,5-triazine-2,4-diamine
• SMILES: CCCCCCCCNc1nc(N)nc(C2CC3CC2CC3c2nc(N)nc(N)n2)n1
• InChI: InChI=1S/C21H34N10/c1-2-3-4-5-6-7-8-25-21-29-17(28-20(24)31-21)15-11-12-9-13(15)10-14(12)16-26-18(22)30-19(23)27-16/h12-15H,2-11H2,1H3,(H4,22,23,26,27,30)(H3,24,25,28,29,31)
• InChIKey: XAYDYPLADPEKSC-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 167.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.57
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[5-[4-amino-6-(octylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-1,3,5-triazine-2,4-diamine?

The IUPAC name of 6-[5-[4-amino-6-(octylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-1,3,5-triazine-2,4-diamine (CID 18926685) is 6-[5-[4-amino-6-(octylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for 6-[5-[4-amino-6-(octylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 6-[5-[4-amino-6-(octylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-1,3,5-triazine-2,4-diamine is CCCCCCCCNc1nc(N)nc(C2CC3CC2CC3c2nc(N)nc(N)n2)n1.

What is the InChIKey of 6-[5-[4-amino-6-(octylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-1,3,5-triazine-2,4-diamine?

The InChIKey is XAYDYPLADPEKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N10/c1-2-3-4-5-6-7-8-25-21-29-17(28-20(24)31-21)15-11-12-9-13(15)10-14(12)16-26-18(22)30-19(23)27-16/h12-15H,2-11H2,1H3,(H4,22,23,26,27,30)(H3,24,25,28,29,31).

What are the key properties of 6-[5-[4-amino-6-(octylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-1,3,5-triazine-2,4-diamine?

6-[5-[4-amino-6-(octylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 426.57 g/mol, XLogP of 2.87, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[4-amino-6-(octylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 18926685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).