[[4,6-bis[hydroxymethyl(2-methylpropoxymethyl)amino]-1,3,5-triazin-2-yl]-(2-methylpropoxymethyl)amino]methanol

C21H42N6O6 — CID 15835049

About [[4,6-bis[hydroxymethyl(2-methylpropoxymethyl)amino]-1,3,5-triazin-2-yl]-(2-methylpropoxymethyl)amino]methanol

[[4,6-bis[hydroxymethyl(2-methylpropoxymethyl)amino]-1,3,5-triazin-2-yl]-(2-methylpropoxymethyl)amino]methanol (PubChem CID 15835049) has the molecular formula C21H42N6O6 and a molecular weight of 474.60 g/mol. Its IUPAC name is [[4,6-bis[hydroxymethyl(2-methylpropoxymethyl)amino]-1,3,5-triazin-2-yl]-(2-methylpropoxymethyl)amino]methanol.

Molecular Properties

• Compound Name: [[4,6-bis[hydroxymethyl(2-methylpropoxymethyl)amino]-1,3,5-triazin-2-yl]-(2-methylpropoxymethyl)amino]methanol
• PubChem CID: 15835049
• Molecular Formula: C21H42N6O6
• Molecular Weight: 474.60 g/mol
• Exact Mass: 474.32
• IUPAC Name: [[4,6-bis[hydroxymethyl(2-methylpropoxymethyl)amino]-1,3,5-triazin-2-yl]-(2-methylpropoxymethyl)amino]methanol
• SMILES: CC(C)COCN(CO)c1nc(N(CO)COCC(C)C)nc(N(CO)COCC(C)C)n1
• InChI: InChI=1S/C21H42N6O6/c1-16(2)7-31-13-25(10-28)19-22-20(26(11-29)14-32-8-17(3)4)24-21(23-19)27(12-30)15-33-9-18(5)6/h16-18,28-30H,7-15H2,1-6H3
• InChIKey: HYBPDRUCLPVZDW-UHFFFAOYSA-N
• XLogP: 1.03
• TPSA: 136.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.60
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 [[4,6-bis[hydroxymethyl(2-methylpropoxymethyl)amino]-1,3,5-triazin-2-yl]-(2-methylpropoxymethyl)amino]methanol?

The IUPAC name of [[4,6-bis[hydroxymethyl(2-methylpropoxymethyl)amino]-1,3,5-triazin-2-yl]-(2-methylpropoxymethyl)amino]methanol (CID 15835049) is [[4,6-bis[hydroxymethyl(2-methylpropoxymethyl)amino]-1,3,5-triazin-2-yl]-(2-methylpropoxymethyl)amino]methanol.

What is the SMILES notation for [[4,6-bis[hydroxymethyl(2-methylpropoxymethyl)amino]-1,3,5-triazin-2-yl]-(2-methylpropoxymethyl)amino]methanol?

The canonical SMILES for [[4,6-bis[hydroxymethyl(2-methylpropoxymethyl)amino]-1,3,5-triazin-2-yl]-(2-methylpropoxymethyl)amino]methanol is CC(C)COCN(CO)c1nc(N(CO)COCC(C)C)nc(N(CO)COCC(C)C)n1.

What is the InChIKey of [[4,6-bis[hydroxymethyl(2-methylpropoxymethyl)amino]-1,3,5-triazin-2-yl]-(2-methylpropoxymethyl)amino]methanol?

The InChIKey is HYBPDRUCLPVZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N6O6/c1-16(2)7-31-13-25(10-28)19-22-20(26(11-29)14-32-8-17(3)4)24-21(23-19)27(12-30)15-33-9-18(5)6/h16-18,28-30H,7-15H2,1-6H3.

What are the key properties of [[4,6-bis[hydroxymethyl(2-methylpropoxymethyl)amino]-1,3,5-triazin-2-yl]-(2-methylpropoxymethyl)amino]methanol?

[[4,6-bis[hydroxymethyl(2-methylpropoxymethyl)amino]-1,3,5-triazin-2-yl]-(2-methylpropoxymethyl)amino]methanol has a molecular weight of 474.60 g/mol, XLogP of 1.03, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[4,6-bis[hydroxymethyl(2-methylpropoxymethyl)amino]-1,3,5-triazin-2-yl]-(2-methylpropoxymethyl)amino]methanol is sourced from PubChem (CID 15835049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).