8-[4-[(dimethylamino)methyl]phenyl]-1-(4-methoxybutyl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one

C30H31N3O3 — CID 71602928

About 8-[4-[(dimethylamino)methyl]phenyl]-1-(4-methoxybutyl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one

8-[4-[(dimethylamino)methyl]phenyl]-1-(4-methoxybutyl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one (PubChem CID 71602928) has the molecular formula C30H31N3O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is 8-[4-[(dimethylamino)methyl]phenyl]-1-(4-methoxybutyl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 8-[4-[(dimethylamino)methyl]phenyl]-1-(4-methoxybutyl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one
• PubChem CID: 71602928
• Molecular Formula: C30H31N3O3
• Molecular Weight: 481.60 g/mol
• Exact Mass: 481.24
• IUPAC Name: 8-[4-[(dimethylamino)methyl]phenyl]-1-(4-methoxybutyl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one
• SMILES: COCCCCn1c(=O)nc(-c2ccccc2)c2oc3ccc(-c4ccc(CN(C)C)cc4)cc3c21
• InChI: InChI=1S/C30H31N3O3/c1-32(2)20-21-11-13-22(14-12-21)24-15-16-26-25(19-24)28-29(36-26)27(23-9-5-4-6-10-23)31-30(34)33(28)17-7-8-18-35-3/h4-6,9-16,19H,7-8,17-18,20H2,1-3H3
• InChIKey: ZLDPBSDPOMRLBX-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 60.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.60
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[4-[(dimethylamino)methyl]phenyl]-1-(4-methoxybutyl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one?

The IUPAC name of 8-[4-[(dimethylamino)methyl]phenyl]-1-(4-methoxybutyl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one (CID 71602928) is 8-[4-[(dimethylamino)methyl]phenyl]-1-(4-methoxybutyl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one.

What is the SMILES notation for 8-[4-[(dimethylamino)methyl]phenyl]-1-(4-methoxybutyl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one?

The canonical SMILES for 8-[4-[(dimethylamino)methyl]phenyl]-1-(4-methoxybutyl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one is COCCCCn1c(=O)nc(-c2ccccc2)c2oc3ccc(-c4ccc(CN(C)C)cc4)cc3c21.

What is the InChIKey of 8-[4-[(dimethylamino)methyl]phenyl]-1-(4-methoxybutyl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one?

The InChIKey is ZLDPBSDPOMRLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O3/c1-32(2)20-21-11-13-22(14-12-21)24-15-16-26-25(19-24)28-29(36-26)27(23-9-5-4-6-10-23)31-30(34)33(28)17-7-8-18-35-3/h4-6,9-16,19H,7-8,17-18,20H2,1-3H3.

What are the key properties of 8-[4-[(dimethylamino)methyl]phenyl]-1-(4-methoxybutyl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one?

8-[4-[(dimethylamino)methyl]phenyl]-1-(4-methoxybutyl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one has a molecular weight of 481.60 g/mol, XLogP of 5.96, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[(dimethylamino)methyl]phenyl]-1-(4-methoxybutyl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one is sourced from PubChem (CID 71602928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).