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

C12H22N6O6 — CID 67920324

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

[[4-[bis(hydroxymethyl)amino]-6-[hydroxymethyl(prop-2-enoxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol (PubChem CID 67920324) has the molecular formula C12H22N6O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is [[4-[bis(hydroxymethyl)amino]-6-[hydroxymethyl(prop-2-enoxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol.

Molecular Properties

• Compound Name: [[4-[bis(hydroxymethyl)amino]-6-[hydroxymethyl(prop-2-enoxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol
• PubChem CID: 67920324
• Molecular Formula: C12H22N6O6
• Molecular Weight: 346.34 g/mol
• Exact Mass: 346.16
• IUPAC Name: [[4-[bis(hydroxymethyl)amino]-6-[hydroxymethyl(prop-2-enoxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol
• SMILES: C=CCOCN(CO)c1nc(N(CO)CO)nc(N(CO)CO)n1
• InChI: InChI=1S/C12H22N6O6/c1-2-3-24-9-18(8-23)12-14-10(16(4-19)5-20)13-11(15-12)17(6-21)7-22/h2,19-23H,1,3-9H2
• InChIKey: YWCVGGQISRUOQP-UHFFFAOYSA-N
• XLogP: -2.80
• TPSA: 158.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	346.34
LogP ≤ 5	-2.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[4-[bis(hydroxymethyl)amino]-6-[hydroxymethyl(prop-2-enoxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol?

The IUPAC name of [[4-[bis(hydroxymethyl)amino]-6-[hydroxymethyl(prop-2-enoxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol (CID 67920324) is [[4-[bis(hydroxymethyl)amino]-6-[hydroxymethyl(prop-2-enoxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol.

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

The canonical SMILES for [[4-[bis(hydroxymethyl)amino]-6-[hydroxymethyl(prop-2-enoxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol is C=CCOCN(CO)c1nc(N(CO)CO)nc(N(CO)CO)n1.

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

The InChIKey is YWCVGGQISRUOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N6O6/c1-2-3-24-9-18(8-23)12-14-10(16(4-19)5-20)13-11(15-12)17(6-21)7-22/h2,19-23H,1,3-9H2.

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

[[4-[bis(hydroxymethyl)amino]-6-[hydroxymethyl(prop-2-enoxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol has a molecular weight of 346.34 g/mol, XLogP of -2.80, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[bis(hydroxymethyl)amino]-6-[hydroxymethyl(prop-2-enoxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol is sourced from PubChem (CID 67920324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).