[3-[[4,6-bis[3-(hydroxymethoxy)anilino]-1,3,5-triazin-2-yl]amino]phenoxy]methyl 2-methylprop-2-enoate

C28H28N6O7 — CID 155065630

About [3-[[4,6-bis[3-(hydroxymethoxy)anilino]-1,3,5-triazin-2-yl]amino]phenoxy]methyl 2-methylprop-2-enoate

[3-[[4,6-bis[3-(hydroxymethoxy)anilino]-1,3,5-triazin-2-yl]amino]phenoxy]methyl 2-methylprop-2-enoate (PubChem CID 155065630) has the molecular formula C28H28N6O7 and a molecular weight of 560.57 g/mol. Its IUPAC name is [3-[[4,6-bis[3-(hydroxymethoxy)anilino]-1,3,5-triazin-2-yl]amino]phenoxy]methyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [3-[[4,6-bis[3-(hydroxymethoxy)anilino]-1,3,5-triazin-2-yl]amino]phenoxy]methyl 2-methylprop-2-enoate
• PubChem CID: 155065630
• Molecular Formula: C28H28N6O7
• Molecular Weight: 560.57 g/mol
• Exact Mass: 560.20
• IUPAC Name: [3-[[4,6-bis[3-(hydroxymethoxy)anilino]-1,3,5-triazin-2-yl]amino]phenoxy]methyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCOc1cccc(Nc2nc(Nc3cccc(OCO)c3)nc(Nc3cccc(OCO)c3)n2)c1
• InChI: InChI=1S/C28H28N6O7/c1-18(2)25(37)41-17-40-24-11-5-8-21(14-24)31-28-33-26(29-19-6-3-9-22(12-19)38-15-35)32-27(34-28)30-20-7-4-10-23(13-20)39-16-36/h3-14,35-36H,1,15-17H2,2H3,(H3,29,30,31,32,33,34)
• InChIKey: WJGRVAIAHYMYDK-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 169.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.57
LogP ≤ 5	4.22
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[4,6-bis[3-(hydroxymethoxy)anilino]-1,3,5-triazin-2-yl]amino]phenoxy]methyl 2-methylprop-2-enoate?

The IUPAC name of [3-[[4,6-bis[3-(hydroxymethoxy)anilino]-1,3,5-triazin-2-yl]amino]phenoxy]methyl 2-methylprop-2-enoate (CID 155065630) is [3-[[4,6-bis[3-(hydroxymethoxy)anilino]-1,3,5-triazin-2-yl]amino]phenoxy]methyl 2-methylprop-2-enoate.

What is the SMILES notation for [3-[[4,6-bis[3-(hydroxymethoxy)anilino]-1,3,5-triazin-2-yl]amino]phenoxy]methyl 2-methylprop-2-enoate?

The canonical SMILES for [3-[[4,6-bis[3-(hydroxymethoxy)anilino]-1,3,5-triazin-2-yl]amino]phenoxy]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCOc1cccc(Nc2nc(Nc3cccc(OCO)c3)nc(Nc3cccc(OCO)c3)n2)c1.

What is the InChIKey of [3-[[4,6-bis[3-(hydroxymethoxy)anilino]-1,3,5-triazin-2-yl]amino]phenoxy]methyl 2-methylprop-2-enoate?

The InChIKey is WJGRVAIAHYMYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O7/c1-18(2)25(37)41-17-40-24-11-5-8-21(14-24)31-28-33-26(29-19-6-3-9-22(12-19)38-15-35)32-27(34-28)30-20-7-4-10-23(13-20)39-16-36/h3-14,35-36H,1,15-17H2,2H3,(H3,29,30,31,32,33,34).

What are the key properties of [3-[[4,6-bis[3-(hydroxymethoxy)anilino]-1,3,5-triazin-2-yl]amino]phenoxy]methyl 2-methylprop-2-enoate?

[3-[[4,6-bis[3-(hydroxymethoxy)anilino]-1,3,5-triazin-2-yl]amino]phenoxy]methyl 2-methylprop-2-enoate has a molecular weight of 560.57 g/mol, XLogP of 4.22, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[4,6-bis[3-(hydroxymethoxy)anilino]-1,3,5-triazin-2-yl]amino]phenoxy]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 155065630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).