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

C21H42N6O6 — CID 15835050

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

[[4,6-bis[hydroxymethyl-[(2-methylpropan-2-yl)oxymethyl]amino]-1,3,5-triazin-2-yl]-[(2-methylpropan-2-yl)oxymethyl]amino]methanol (PubChem CID 15835050) has the molecular formula C21H42N6O6 and a molecular weight of 474.60 g/mol. Its IUPAC name is [[4,6-bis[hydroxymethyl-[(2-methylpropan-2-yl)oxymethyl]amino]-1,3,5-triazin-2-yl]-[(2-methylpropan-2-yl)oxymethyl]amino]methanol.

Molecular Properties

• Compound Name: [[4,6-bis[hydroxymethyl-[(2-methylpropan-2-yl)oxymethyl]amino]-1,3,5-triazin-2-yl]-[(2-methylpropan-2-yl)oxymethyl]amino]methanol
• PubChem CID: 15835050
• Molecular Formula: C21H42N6O6
• Molecular Weight: 474.60 g/mol
• Exact Mass: 474.32
• IUPAC Name: [[4,6-bis[hydroxymethyl-[(2-methylpropan-2-yl)oxymethyl]amino]-1,3,5-triazin-2-yl]-[(2-methylpropan-2-yl)oxymethyl]amino]methanol
• SMILES: CC(C)(C)OCN(CO)c1nc(N(CO)COC(C)(C)C)nc(N(CO)COC(C)(C)C)n1
• InChI: InChI=1S/C21H42N6O6/c1-19(2,3)31-13-25(10-28)16-22-17(26(11-29)14-32-20(4,5)6)24-18(23-16)27(12-30)15-33-21(7,8)9/h28-30H,10-15H2,1-9H3
• InChIKey: PQHIWWXUOWHALM-UHFFFAOYSA-N
• XLogP: 1.46
• TPSA: 136.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.60
LogP ≤ 5	1.46
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-methylpropan-2-yl)oxymethyl]amino]-1,3,5-triazin-2-yl]-[(2-methylpropan-2-yl)oxymethyl]amino]methanol?

The IUPAC name of [[4,6-bis[hydroxymethyl-[(2-methylpropan-2-yl)oxymethyl]amino]-1,3,5-triazin-2-yl]-[(2-methylpropan-2-yl)oxymethyl]amino]methanol (CID 15835050) is [[4,6-bis[hydroxymethyl-[(2-methylpropan-2-yl)oxymethyl]amino]-1,3,5-triazin-2-yl]-[(2-methylpropan-2-yl)oxymethyl]amino]methanol.

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

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

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

The InChIKey is PQHIWWXUOWHALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N6O6/c1-19(2,3)31-13-25(10-28)16-22-17(26(11-29)14-32-20(4,5)6)24-18(23-16)27(12-30)15-33-21(7,8)9/h28-30H,10-15H2,1-9H3.

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

[[4,6-bis[hydroxymethyl-[(2-methylpropan-2-yl)oxymethyl]amino]-1,3,5-triazin-2-yl]-[(2-methylpropan-2-yl)oxymethyl]amino]methanol has a molecular weight of 474.60 g/mol, XLogP of 1.46, 12 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-methylpropan-2-yl)oxymethyl]amino]-1,3,5-triazin-2-yl]-[(2-methylpropan-2-yl)oxymethyl]amino]methanol is sourced from PubChem (CID 15835050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).