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

C27H25N3O4 — CID 165394407

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

6,7-dimethoxy-4-[2-(N,3,4-trimethylanilino)pyrimidin-5-yl]-1H-benzo[f][2]benzofuran-3-one (PubChem CID 165394407) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is 6,7-dimethoxy-4-[2-(N,3,4-trimethylanilino)pyrimidin-5-yl]-1H-benzo[f][2]benzofuran-3-one.

Molecular Properties

• Compound Name: 6,7-dimethoxy-4-[2-(N,3,4-trimethylanilino)pyrimidin-5-yl]-1H-benzo[f][2]benzofuran-3-one
• PubChem CID: 165394407
• Molecular Formula: C27H25N3O4
• Molecular Weight: 455.51 g/mol
• Exact Mass: 455.18
• IUPAC Name: 6,7-dimethoxy-4-[2-(N,3,4-trimethylanilino)pyrimidin-5-yl]-1H-benzo[f][2]benzofuran-3-one
• SMILES: COc1cc2cc3c(c(-c4cnc(N(C)c5ccc(C)c(C)c5)nc4)c2cc1OC)C(=O)OC3
• InChI: InChI=1S/C27H25N3O4/c1-15-6-7-20(8-16(15)2)30(3)27-28-12-19(13-29-27)24-21-11-23(33-5)22(32-4)10-17(21)9-18-14-34-26(31)25(18)24/h6-13H,14H2,1-5H3
• InChIKey: PBZORKJIOMBJTB-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 73.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.51
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6,7-dimethoxy-4-[2-(N,3,4-trimethylanilino)pyrimidin-5-yl]-1H-benzo[f][2]benzofuran-3-one (CID 165394407) is 6,7-dimethoxy-4-[2-(N,3,4-trimethylanilino)pyrimidin-5-yl]-1H-benzo[f][2]benzofuran-3-one.

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

The canonical SMILES for 6,7-dimethoxy-4-[2-(N,3,4-trimethylanilino)pyrimidin-5-yl]-1H-benzo[f][2]benzofuran-3-one is COc1cc2cc3c(c(-c4cnc(N(C)c5ccc(C)c(C)c5)nc4)c2cc1OC)C(=O)OC3.

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

The InChIKey is PBZORKJIOMBJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4/c1-15-6-7-20(8-16(15)2)30(3)27-28-12-19(13-29-27)24-21-11-23(33-5)22(32-4)10-17(21)9-18-14-34-26(31)25(18)24/h6-13H,14H2,1-5H3.

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

6,7-dimethoxy-4-[2-(N,3,4-trimethylanilino)pyrimidin-5-yl]-1H-benzo[f][2]benzofuran-3-one has a molecular weight of 455.51 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-dimethoxy-4-[2-(N,3,4-trimethylanilino)pyrimidin-5-yl]-1H-benzo[f][2]benzofuran-3-one is sourced from PubChem (CID 165394407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).