2-[4-[5-[4-amino-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-6-(2-ethoxy-2-hydroxyethyl)-1,3,5-triazin-2-yl]-1-ethoxyethanol

C23H36N8O5 — CID 18997302

About 2-[4-[5-[4-amino-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-6-(2-ethoxy-2-hydroxyethyl)-1,3,5-triazin-2-yl]-1-ethoxyethanol

2-[4-[5-[4-amino-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-6-(2-ethoxy-2-hydroxyethyl)-1,3,5-triazin-2-yl]-1-ethoxyethanol (PubChem CID 18997302) has the molecular formula C23H36N8O5 and a molecular weight of 504.59 g/mol. Its IUPAC name is 2-[4-[5-[4-amino-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-6-(2-ethoxy-2-hydroxyethyl)-1,3,5-triazin-2-yl]-1-ethoxyethanol.

Molecular Properties

• Compound Name: 2-[4-[5-[4-amino-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-6-(2-ethoxy-2-hydroxyethyl)-1,3,5-triazin-2-yl]-1-ethoxyethanol
• PubChem CID: 18997302
• Molecular Formula: C23H36N8O5
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.28
• IUPAC Name: 2-[4-[5-[4-amino-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-6-(2-ethoxy-2-hydroxyethyl)-1,3,5-triazin-2-yl]-1-ethoxyethanol
• SMILES: CCOC(O)Cc1nc(CC(O)OCC)nc(C2CC3CC2CC3c2nc(N)nc(NCCO)n2)n1
• InChI: InChI=1S/C23H36N8O5/c1-3-35-18(33)10-16-26-17(11-19(34)36-4-2)28-20(27-16)14-8-13-7-12(14)9-15(13)21-29-22(24)31-23(30-21)25-5-6-32/h12-15,18-19,32-34H,3-11H2,1-2H3,(H3,24,25,29,30,31)
• InChIKey: GXAPMMBNJYTUTQ-UHFFFAOYSA-N
• XLogP: 0.14
• TPSA: 194.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	0.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[4-amino-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-6-(2-ethoxy-2-hydroxyethyl)-1,3,5-triazin-2-yl]-1-ethoxyethanol?

The IUPAC name of 2-[4-[5-[4-amino-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-6-(2-ethoxy-2-hydroxyethyl)-1,3,5-triazin-2-yl]-1-ethoxyethanol (CID 18997302) is 2-[4-[5-[4-amino-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-6-(2-ethoxy-2-hydroxyethyl)-1,3,5-triazin-2-yl]-1-ethoxyethanol.

What is the SMILES notation for 2-[4-[5-[4-amino-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-6-(2-ethoxy-2-hydroxyethyl)-1,3,5-triazin-2-yl]-1-ethoxyethanol?

The canonical SMILES for 2-[4-[5-[4-amino-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-6-(2-ethoxy-2-hydroxyethyl)-1,3,5-triazin-2-yl]-1-ethoxyethanol is CCOC(O)Cc1nc(CC(O)OCC)nc(C2CC3CC2CC3c2nc(N)nc(NCCO)n2)n1.

What is the InChIKey of 2-[4-[5-[4-amino-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-6-(2-ethoxy-2-hydroxyethyl)-1,3,5-triazin-2-yl]-1-ethoxyethanol?

The InChIKey is GXAPMMBNJYTUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N8O5/c1-3-35-18(33)10-16-26-17(11-19(34)36-4-2)28-20(27-16)14-8-13-7-12(14)9-15(13)21-29-22(24)31-23(30-21)25-5-6-32/h12-15,18-19,32-34H,3-11H2,1-2H3,(H3,24,25,29,30,31).

What are the key properties of 2-[4-[5-[4-amino-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-6-(2-ethoxy-2-hydroxyethyl)-1,3,5-triazin-2-yl]-1-ethoxyethanol?

2-[4-[5-[4-amino-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-6-(2-ethoxy-2-hydroxyethyl)-1,3,5-triazin-2-yl]-1-ethoxyethanol has a molecular weight of 504.59 g/mol, XLogP of 0.14, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-[4-amino-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-6-(2-ethoxy-2-hydroxyethyl)-1,3,5-triazin-2-yl]-1-ethoxyethanol is sourced from PubChem (CID 18997302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).