[[4,6-bis[[2-(4-hydroxyphenyl)acetyl]oxymethylamino]-1,3,5-triazin-2-yl]amino]methyl 2-(4-hydroxyphenyl)acetate

C30H30N6O9 — CID 122595443

About [[4,6-bis[[2-(4-hydroxyphenyl)acetyl]oxymethylamino]-1,3,5-triazin-2-yl]amino]methyl 2-(4-hydroxyphenyl)acetate

[[4,6-bis[[2-(4-hydroxyphenyl)acetyl]oxymethylamino]-1,3,5-triazin-2-yl]amino]methyl 2-(4-hydroxyphenyl)acetate (PubChem CID 122595443) has the molecular formula C30H30N6O9 and a molecular weight of 618.60 g/mol. Its IUPAC name is [[4,6-bis[[2-(4-hydroxyphenyl)acetyl]oxymethylamino]-1,3,5-triazin-2-yl]amino]methyl 2-(4-hydroxyphenyl)acetate.

Molecular Properties

• Compound Name: [[4,6-bis[[2-(4-hydroxyphenyl)acetyl]oxymethylamino]-1,3,5-triazin-2-yl]amino]methyl 2-(4-hydroxyphenyl)acetate
• PubChem CID: 122595443
• Molecular Formula: C30H30N6O9
• Molecular Weight: 618.60 g/mol
• Exact Mass: 618.21
• IUPAC Name: [[4,6-bis[[2-(4-hydroxyphenyl)acetyl]oxymethylamino]-1,3,5-triazin-2-yl]amino]methyl 2-(4-hydroxyphenyl)acetate
• SMILES: O=C(Cc1ccc(O)cc1)OCNc1nc(NCOC(=O)Cc2ccc(O)cc2)nc(NCOC(=O)Cc2ccc(O)cc2)n1
• InChI: InChI=1S/C30H30N6O9/c37-22-7-1-19(2-8-22)13-25(40)43-16-31-28-34-29(32-17-44-26(41)14-20-3-9-23(38)10-4-20)36-30(35-28)33-18-45-27(42)15-21-5-11-24(39)12-6-21/h1-12,37-39H,13-18H2,(H3,31,32,33,34,35,36)
• InChIKey: NMPNRLVRSLKIRP-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 214.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	618.60
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[4,6-bis[[2-(4-hydroxyphenyl)acetyl]oxymethylamino]-1,3,5-triazin-2-yl]amino]methyl 2-(4-hydroxyphenyl)acetate?

The IUPAC name of [[4,6-bis[[2-(4-hydroxyphenyl)acetyl]oxymethylamino]-1,3,5-triazin-2-yl]amino]methyl 2-(4-hydroxyphenyl)acetate (CID 122595443) is [[4,6-bis[[2-(4-hydroxyphenyl)acetyl]oxymethylamino]-1,3,5-triazin-2-yl]amino]methyl 2-(4-hydroxyphenyl)acetate.

What is the SMILES notation for [[4,6-bis[[2-(4-hydroxyphenyl)acetyl]oxymethylamino]-1,3,5-triazin-2-yl]amino]methyl 2-(4-hydroxyphenyl)acetate?

The canonical SMILES for [[4,6-bis[[2-(4-hydroxyphenyl)acetyl]oxymethylamino]-1,3,5-triazin-2-yl]amino]methyl 2-(4-hydroxyphenyl)acetate is O=C(Cc1ccc(O)cc1)OCNc1nc(NCOC(=O)Cc2ccc(O)cc2)nc(NCOC(=O)Cc2ccc(O)cc2)n1.

What is the InChIKey of [[4,6-bis[[2-(4-hydroxyphenyl)acetyl]oxymethylamino]-1,3,5-triazin-2-yl]amino]methyl 2-(4-hydroxyphenyl)acetate?

The InChIKey is NMPNRLVRSLKIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O9/c37-22-7-1-19(2-8-22)13-25(40)43-16-31-28-34-29(32-17-44-26(41)14-20-3-9-23(38)10-4-20)36-30(35-28)33-18-45-27(42)15-21-5-11-24(39)12-6-21/h1-12,37-39H,13-18H2,(H3,31,32,33,34,35,36).

What are the key properties of [[4,6-bis[[2-(4-hydroxyphenyl)acetyl]oxymethylamino]-1,3,5-triazin-2-yl]amino]methyl 2-(4-hydroxyphenyl)acetate?

[[4,6-bis[[2-(4-hydroxyphenyl)acetyl]oxymethylamino]-1,3,5-triazin-2-yl]amino]methyl 2-(4-hydroxyphenyl)acetate has a molecular weight of 618.60 g/mol, XLogP of 2.45, 15 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [[4,6-bis[[2-(4-hydroxyphenyl)acetyl]oxymethylamino]-1,3,5-triazin-2-yl]amino]methyl 2-(4-hydroxyphenyl)acetate is sourced from PubChem (CID 122595443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).