1-(2-fluoro-4-iodophenyl)-5-(5-fluoro-2-methylphenoxy)-3-[(4-methoxyphenyl)methyl]-8-methylpyrido[2,3-d]pyrimidine-2,4,7-trione

C29H22F2IN3O5 — CID 118041764

About 1-(2-fluoro-4-iodophenyl)-5-(5-fluoro-2-methylphenoxy)-3-[(4-methoxyphenyl)methyl]-8-methylpyrido[2,3-d]pyrimidine-2,4,7-trione

1-(2-fluoro-4-iodophenyl)-5-(5-fluoro-2-methylphenoxy)-3-[(4-methoxyphenyl)methyl]-8-methylpyrido[2,3-d]pyrimidine-2,4,7-trione (PubChem CID 118041764) has the molecular formula C29H22F2IN3O5 and a molecular weight of 657.41 g/mol. Its IUPAC name is 1-(2-fluoro-4-iodophenyl)-5-(5-fluoro-2-methylphenoxy)-3-[(4-methoxyphenyl)methyl]-8-methylpyrido[2,3-d]pyrimidine-2,4,7-trione.

Molecular Properties

• Compound Name: 1-(2-fluoro-4-iodophenyl)-5-(5-fluoro-2-methylphenoxy)-3-[(4-methoxyphenyl)methyl]-8-methylpyrido[2,3-d]pyrimidine-2,4,7-trione
• PubChem CID: 118041764
• Molecular Formula: C29H22F2IN3O5
• Molecular Weight: 657.41 g/mol
• Exact Mass: 657.06
• IUPAC Name: 1-(2-fluoro-4-iodophenyl)-5-(5-fluoro-2-methylphenoxy)-3-[(4-methoxyphenyl)methyl]-8-methylpyrido[2,3-d]pyrimidine-2,4,7-trione
• SMILES: COc1ccc(Cn2c(=O)c3c(Oc4cc(F)ccc4C)cc(=O)n(C)c3n(-c3ccc(I)cc3F)c2=O)cc1
• InChI: InChI=1S/C29H22F2IN3O5/c1-16-4-7-18(30)12-23(16)40-24-14-25(36)33(2)27-26(24)28(37)34(15-17-5-9-20(39-3)10-6-17)29(38)35(27)22-11-8-19(32)13-21(22)31/h4-14H,15H2,1-3H3
• InChIKey: CIBVBAVWCWRNLP-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 84.46 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.41
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	0
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-(5-fluoro-2-methylphenoxy)-3-[(4-methoxyphenyl)methyl]-8-methylpyrido[2,3-d]pyrimidine-2,4,7-trione?

The IUPAC name of 1-(2-fluoro-4-iodophenyl)-5-(5-fluoro-2-methylphenoxy)-3-[(4-methoxyphenyl)methyl]-8-methylpyrido[2,3-d]pyrimidine-2,4,7-trione (CID 118041764) is 1-(2-fluoro-4-iodophenyl)-5-(5-fluoro-2-methylphenoxy)-3-[(4-methoxyphenyl)methyl]-8-methylpyrido[2,3-d]pyrimidine-2,4,7-trione.

What is the SMILES notation for 1-(2-fluoro-4-iodophenyl)-5-(5-fluoro-2-methylphenoxy)-3-[(4-methoxyphenyl)methyl]-8-methylpyrido[2,3-d]pyrimidine-2,4,7-trione?

The canonical SMILES for 1-(2-fluoro-4-iodophenyl)-5-(5-fluoro-2-methylphenoxy)-3-[(4-methoxyphenyl)methyl]-8-methylpyrido[2,3-d]pyrimidine-2,4,7-trione is COc1ccc(Cn2c(=O)c3c(Oc4cc(F)ccc4C)cc(=O)n(C)c3n(-c3ccc(I)cc3F)c2=O)cc1.

What is the InChIKey of 1-(2-fluoro-4-iodophenyl)-5-(5-fluoro-2-methylphenoxy)-3-[(4-methoxyphenyl)methyl]-8-methylpyrido[2,3-d]pyrimidine-2,4,7-trione?

The InChIKey is CIBVBAVWCWRNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F2IN3O5/c1-16-4-7-18(30)12-23(16)40-24-14-25(36)33(2)27-26(24)28(37)34(15-17-5-9-20(39-3)10-6-17)29(38)35(27)22-11-8-19(32)13-21(22)31/h4-14H,15H2,1-3H3.

What are the key properties of 1-(2-fluoro-4-iodophenyl)-5-(5-fluoro-2-methylphenoxy)-3-[(4-methoxyphenyl)methyl]-8-methylpyrido[2,3-d]pyrimidine-2,4,7-trione?

1-(2-fluoro-4-iodophenyl)-5-(5-fluoro-2-methylphenoxy)-3-[(4-methoxyphenyl)methyl]-8-methylpyrido[2,3-d]pyrimidine-2,4,7-trione has a molecular weight of 657.41 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-fluoro-4-iodophenyl)-5-(5-fluoro-2-methylphenoxy)-3-[(4-methoxyphenyl)methyl]-8-methylpyrido[2,3-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 118041764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).