acetyl acetate;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)-3-[[4-(hydroxymethyl)phenyl]methyl]-6-(methylamino)pyrimidine-2,4-dione;2-methylpropanedioic acid

C50H48F2I2N6O15 — CID 161121705

About acetyl acetate;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)-3-[[4-(hydroxymethyl)phenyl]methyl]-6-(methylamino)pyrimidine-2,4-dione;2-methylpropanedioic acid

acetyl acetate;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)-3-[[4-(hydroxymethyl)phenyl]methyl]-6-(methylamino)pyrimidine-2,4-dione;2-methylpropanedioic acid (PubChem CID 161121705) has the molecular formula C50H48F2I2N6O15 and a molecular weight of 1264.76 g/mol. Its IUPAC name is acetyl acetate;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)-3-[[4-(hydroxymethyl)phenyl]methyl]-6-(methylamino)pyrimidine-2,4-dione;2-methylpropanedioic acid.

Molecular Properties

• Compound Name: acetyl acetate;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)-3-[[4-(hydroxymethyl)phenyl]methyl]-6-(methylamino)pyrimidine-2,4-dione;2-methylpropanedioic acid
• PubChem CID: 161121705
• Molecular Formula: C50H48F2I2N6O15
• Molecular Weight: 1264.76 g/mol
• Exact Mass: 1264.12
• IUPAC Name: acetyl acetate;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)-3-[[4-(hydroxymethyl)phenyl]methyl]-6-(methylamino)pyrimidine-2,4-dione;2-methylpropanedioic acid
• SMILES: CC(=O)OC(C)=O.CC(C(=O)O)C(=O)O.CNc1cc(=O)n(Cc2ccc(CO)cc2)c(=O)n1-c1ccc(I)cc1F.Cc1c(O)c2c(=O)n(Cc3ccc(CO)cc3)c(=O)n(-c3ccc(I)cc3F)c2n(C)c1=O
• InChI: InChI=1S/C23H19FIN3O5.C19H17FIN3O3.C4H6O4.C4H6O3/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;1-22-17-9-18(26)23(10-12-2-4-13(11-25)5-3-12)19(27)24(17)16-7-6-14(21)8-15(16)20;1-2(3(5)6)4(7)8;1-3(5)7-4(2)6/h3-9,29-30H,10-11H2,1-2H3;2-9,22,25H,10-11H2,1H3;2H,1H3,(H,5,6)(H,7,8);1-2H3
• InChIKey: ULAOKEVZHVNMSZ-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 300.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1264.76
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;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)-3-[[4-(hydroxymethyl)phenyl]methyl]-6-(methylamino)pyrimidine-2,4-dione;2-methylpropanedioic acid?

The IUPAC name of acetyl acetate;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)-3-[[4-(hydroxymethyl)phenyl]methyl]-6-(methylamino)pyrimidine-2,4-dione;2-methylpropanedioic acid (CID 161121705) is acetyl acetate;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)-3-[[4-(hydroxymethyl)phenyl]methyl]-6-(methylamino)pyrimidine-2,4-dione;2-methylpropanedioic acid.

What is the SMILES notation for acetyl acetate;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)-3-[[4-(hydroxymethyl)phenyl]methyl]-6-(methylamino)pyrimidine-2,4-dione;2-methylpropanedioic acid?

The canonical SMILES for acetyl acetate;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)-3-[[4-(hydroxymethyl)phenyl]methyl]-6-(methylamino)pyrimidine-2,4-dione;2-methylpropanedioic acid is CC(=O)OC(C)=O.CC(C(=O)O)C(=O)O.CNc1cc(=O)n(Cc2ccc(CO)cc2)c(=O)n1-c1ccc(I)cc1F.Cc1c(O)c2c(=O)n(Cc3ccc(CO)cc3)c(=O)n(-c3ccc(I)cc3F)c2n(C)c1=O.

What is the InChIKey of acetyl acetate;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)-3-[[4-(hydroxymethyl)phenyl]methyl]-6-(methylamino)pyrimidine-2,4-dione;2-methylpropanedioic acid?

The InChIKey is ULAOKEVZHVNMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FIN3O5.C19H17FIN3O3.C4H6O4.C4H6O3/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;1-22-17-9-18(26)23(10-12-2-4-13(11-25)5-3-12)19(27)24(17)16-7-6-14(21)8-15(16)20;1-2(3(5)6)4(7)8;1-3(5)7-4(2)6/h3-9,29-30H,10-11H2,1-2H3;2-9,22,25H,10-11H2,1H3;2H,1H3,(H,5,6)(H,7,8);1-2H3.

What are the key properties of acetyl acetate;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)-3-[[4-(hydroxymethyl)phenyl]methyl]-6-(methylamino)pyrimidine-2,4-dione;2-methylpropanedioic acid?

acetyl acetate;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)-3-[[4-(hydroxymethyl)phenyl]methyl]-6-(methylamino)pyrimidine-2,4-dione;2-methylpropanedioic acid has a molecular weight of 1264.76 g/mol, XLogP of 4.36, 11 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for acetyl acetate;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)-3-[[4-(hydroxymethyl)phenyl]methyl]-6-(methylamino)pyrimidine-2,4-dione;2-methylpropanedioic acid is sourced from PubChem (CID 161121705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).