4-[2-(dioctylamino)pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one

C34H47N3O4 — CID 165394256

About 4-[2-(dioctylamino)pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one

4-[2-(dioctylamino)pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one (PubChem CID 165394256) has the molecular formula C34H47N3O4 and a molecular weight of 561.77 g/mol. Its IUPAC name is 4-[2-(dioctylamino)pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one.

Molecular Properties

• Compound Name: 4-[2-(dioctylamino)pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one
• PubChem CID: 165394256
• Molecular Formula: C34H47N3O4
• Molecular Weight: 561.77 g/mol
• Exact Mass: 561.36
• IUPAC Name: 4-[2-(dioctylamino)pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one
• SMILES: CCCCCCCCN(CCCCCCCC)c1ncc(-c2c3c(cc4cc(OC)c(OC)cc24)COC3=O)cn1
• InChI: InChI=1S/C34H47N3O4/c1-5-7-9-11-13-15-17-37(18-16-14-12-10-8-6-2)34-35-22-27(23-36-34)31-28-21-30(40-4)29(39-3)20-25(28)19-26-24-41-33(38)32(26)31/h19-23H,5-18,24H2,1-4H3
• InChIKey: DQHVGXMFJJQNKI-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 73.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.77
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dioctylamino)pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one?

The IUPAC name of 4-[2-(dioctylamino)pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one (CID 165394256) is 4-[2-(dioctylamino)pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one.

What is the SMILES notation for 4-[2-(dioctylamino)pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one?

The canonical SMILES for 4-[2-(dioctylamino)pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one is CCCCCCCCN(CCCCCCCC)c1ncc(-c2c3c(cc4cc(OC)c(OC)cc24)COC3=O)cn1.

What is the InChIKey of 4-[2-(dioctylamino)pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one?

The InChIKey is DQHVGXMFJJQNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47N3O4/c1-5-7-9-11-13-15-17-37(18-16-14-12-10-8-6-2)34-35-22-27(23-36-34)31-28-21-30(40-4)29(39-3)20-25(28)19-26-24-41-33(38)32(26)31/h19-23H,5-18,24H2,1-4H3.

What are the key properties of 4-[2-(dioctylamino)pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one?

4-[2-(dioctylamino)pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one has a molecular weight of 561.77 g/mol, XLogP of 8.51, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(dioctylamino)pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one is sourced from PubChem (CID 165394256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).