5-[2-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-3-(4-fluorophenyl)-2-methylpyrimidin-4-one

C29H23FN4O5 — CID 167546817

About 5-[2-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-3-(4-fluorophenyl)-2-methylpyrimidin-4-one

5-[2-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-3-(4-fluorophenyl)-2-methylpyrimidin-4-one (PubChem CID 167546817) has the molecular formula C29H23FN4O5 and a molecular weight of 526.52 g/mol. Its IUPAC name is 5-[2-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-3-(4-fluorophenyl)-2-methylpyrimidin-4-one.

Molecular Properties

• Compound Name: 5-[2-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-3-(4-fluorophenyl)-2-methylpyrimidin-4-one
• PubChem CID: 167546817
• Molecular Formula: C29H23FN4O5
• Molecular Weight: 526.52 g/mol
• Exact Mass: 526.17
• IUPAC Name: 5-[2-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-3-(4-fluorophenyl)-2-methylpyrimidin-4-one
• SMILES: COc1cc2nccc(Oc3ccc(CC(=O)c4cnc(C)n(-c5ccc(F)cc5)c4=O)cc3)c2nc1OC
• InChI: InChI=1S/C29H23FN4O5/c1-17-32-16-22(29(36)34(17)20-8-6-19(30)7-9-20)24(35)14-18-4-10-21(11-5-18)39-25-12-13-31-23-15-26(37-2)28(38-3)33-27(23)25/h4-13,15-16H,14H2,1-3H3
• InChIKey: BWZSRXSMSZIMOS-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 105.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.52
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-3-(4-fluorophenyl)-2-methylpyrimidin-4-one?

The IUPAC name of 5-[2-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-3-(4-fluorophenyl)-2-methylpyrimidin-4-one (CID 167546817) is 5-[2-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-3-(4-fluorophenyl)-2-methylpyrimidin-4-one.

What is the SMILES notation for 5-[2-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-3-(4-fluorophenyl)-2-methylpyrimidin-4-one?

The canonical SMILES for 5-[2-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-3-(4-fluorophenyl)-2-methylpyrimidin-4-one is COc1cc2nccc(Oc3ccc(CC(=O)c4cnc(C)n(-c5ccc(F)cc5)c4=O)cc3)c2nc1OC.

What is the InChIKey of 5-[2-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-3-(4-fluorophenyl)-2-methylpyrimidin-4-one?

The InChIKey is BWZSRXSMSZIMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN4O5/c1-17-32-16-22(29(36)34(17)20-8-6-19(30)7-9-20)24(35)14-18-4-10-21(11-5-18)39-25-12-13-31-23-15-26(37-2)28(38-3)33-27(23)25/h4-13,15-16H,14H2,1-3H3.

What are the key properties of 5-[2-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-3-(4-fluorophenyl)-2-methylpyrimidin-4-one?

5-[2-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-3-(4-fluorophenyl)-2-methylpyrimidin-4-one has a molecular weight of 526.52 g/mol, XLogP of 4.86, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-3-(4-fluorophenyl)-2-methylpyrimidin-4-one is sourced from PubChem (CID 167546817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).