5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-hydroxy-3-iodophenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one

C27H23IN2O4 — CID 143475084

About 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-hydroxy-3-iodophenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-hydroxy-3-iodophenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one (PubChem CID 143475084) has the molecular formula C27H23IN2O4 and a molecular weight of 566.40 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-hydroxy-3-iodophenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-hydroxy-3-iodophenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one
• PubChem CID: 143475084
• Molecular Formula: C27H23IN2O4
• Molecular Weight: 566.40 g/mol
• Exact Mass: 566.07
• IUPAC Name: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-hydroxy-3-iodophenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one
• SMILES: Cc1nc(-c2cccc(I)c2O)n(CCc2ccccc2)c(=O)c1-c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C27H23IN2O4/c1-17-24(19-10-11-22-23(16-19)34-15-14-33-22)27(32)30(13-12-18-6-3-2-4-7-18)26(29-17)20-8-5-9-21(28)25(20)31/h2-11,16,31H,12-15H2,1H3
• InChIKey: WYSOIIWMHKLGBE-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 73.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.40
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-hydroxy-3-iodophenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one?

The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-hydroxy-3-iodophenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one (CID 143475084) is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-hydroxy-3-iodophenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one.

What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-hydroxy-3-iodophenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one?

The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-hydroxy-3-iodophenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one is Cc1nc(-c2cccc(I)c2O)n(CCc2ccccc2)c(=O)c1-c1ccc2c(c1)OCCO2.

What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-hydroxy-3-iodophenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one?

The InChIKey is WYSOIIWMHKLGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23IN2O4/c1-17-24(19-10-11-22-23(16-19)34-15-14-33-22)27(32)30(13-12-18-6-3-2-4-7-18)26(29-17)20-8-5-9-21(28)25(20)31/h2-11,16,31H,12-15H2,1H3.

What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-hydroxy-3-iodophenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one?

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-hydroxy-3-iodophenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one has a molecular weight of 566.40 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-hydroxy-3-iodophenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one is sourced from PubChem (CID 143475084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).