1-(2-fluoro-4-iodophenyl)-5-hydroxy-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione

C23H19FIN3O5 — CID 70851964

About 1-(2-fluoro-4-iodophenyl)-5-hydroxy-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione

1-(2-fluoro-4-iodophenyl)-5-hydroxy-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione (PubChem CID 70851964) has the molecular formula C23H19FIN3O5 and a molecular weight of 563.32 g/mol. Its IUPAC name is 1-(2-fluoro-4-iodophenyl)-5-hydroxy-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione.

Molecular Properties

• Compound Name: 1-(2-fluoro-4-iodophenyl)-5-hydroxy-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione
• PubChem CID: 70851964
• Molecular Formula: C23H19FIN3O5
• Molecular Weight: 563.32 g/mol
• Exact Mass: 563.04
• IUPAC Name: 1-(2-fluoro-4-iodophenyl)-5-hydroxy-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione
• SMILES: Cc1c(O)c2c(=O)n(Cc3ccc(CO)cc3)c(=O)n(-c3ccc(I)cc3F)c2n(C)c1=O
• InChI: InChI=1S/C23H19FIN3O5/c1-12-19(30)18-20(26(2)21(12)31)28(17-8-7-15(25)9-16(17)24)23(33)27(22(18)32)10-13-3-5-14(11-29)6-4-13/h3-9,29-30H,10-11H2,1-2H3
• InChIKey: UUYFIOCORDDBEF-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 106.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.32
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-iodophenyl)-5-hydroxy-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione?

The IUPAC name of 1-(2-fluoro-4-iodophenyl)-5-hydroxy-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione (CID 70851964) is 1-(2-fluoro-4-iodophenyl)-5-hydroxy-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione.

What is the SMILES notation for 1-(2-fluoro-4-iodophenyl)-5-hydroxy-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione?

The canonical SMILES for 1-(2-fluoro-4-iodophenyl)-5-hydroxy-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione is Cc1c(O)c2c(=O)n(Cc3ccc(CO)cc3)c(=O)n(-c3ccc(I)cc3F)c2n(C)c1=O.

What is the InChIKey of 1-(2-fluoro-4-iodophenyl)-5-hydroxy-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione?

The InChIKey is UUYFIOCORDDBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FIN3O5/c1-12-19(30)18-20(26(2)21(12)31)28(17-8-7-15(25)9-16(17)24)23(33)27(22(18)32)10-13-3-5-14(11-29)6-4-13/h3-9,29-30H,10-11H2,1-2H3.

What are the key properties of 1-(2-fluoro-4-iodophenyl)-5-hydroxy-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione?

1-(2-fluoro-4-iodophenyl)-5-hydroxy-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione has a molecular weight of 563.32 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-fluoro-4-iodophenyl)-5-hydroxy-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 70851964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).