acetyl acetate;1-(2-fluoro-4-iodophenyl)-5-hydroxy-3-[(4-methoxyphenyl)methyl]-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione;1-(2-fluoro-4-iodophenyl)-3-[(4-methoxyphenyl)methyl]-6-(methylamino)pyrimidine-2,4-dione;methane;2-methylpropanedioic acid

C54H64F2I2N6O15 — CID 159747853

IUPACacetyl acetate;1-(2-fluoro-4-iodophenyl)-5-hydroxy-3-[(4-methoxyphenyl)methyl]-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione;1-(2-fluoro-4-iodophenyl)-3-[(4-methoxyphenyl)methyl]-6-(methylamino)pyrimidine-2,4-dione;methane;2-methylpropanedioic acid
SMILESC.C.C.C.CC(=O)OC(C)=O.CC(C(=O)O)C(=O)O.CNc1cc(=O)n(Cc2ccc(OC)cc2)c(=O)n1-c1ccc(I)cc1F.COc1ccc(Cn2c(=O)c3c(O)c(C)c(=O)n(C)c3n(-c3ccc(I)cc3F)c2=O)cc1
InChIInChI=1S/C23H19FIN3O5.C19H17FIN3O3.C4H6O4.C4H6O3.4CH4/c1-12-19(29)18-20(26(2)21(12)30)28(17-9-6-14(25)10-16(17)24)23(32)27(22(18)31)11-13-4-7-15(33-3)8-5-13;1-22-17-10-18(25)23(11-12-3-6-14(27-2)7-4-12)19(26)24(17)16-8-5-13(21)9-15(16)20;1-2(3(5)6)4(7)8;1-3(5)7-4(2)6;;;;/h4-10,29H,11H2,1-3H3;3-10,22H,11H2,1-2H3;2H,1H3,(H,5,6)(H,7,8);1-2H3;4*1H4
InChIKeyNDGSXMIHESQONH-UHFFFAOYSA-N
MW1328.94 g/mol
LogP7.94
Rot. Bonds11

About acetyl acetate;1-(2-fluoro-4-iodophenyl)-5-hydroxy-3-[(4-methoxyphenyl)methyl]-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione;1-(2-fluoro-4-iodophenyl)-3-[(4-methoxyphenyl)methyl]-6-(methylamino)pyrimidine-2,4-dione;methane;2-methylpropanedioic acid

acetyl acetate;1-(2-fluoro-4-iodophenyl)-5-hydroxy-3-[(4-methoxyphenyl)methyl]-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione;1-(2-fluoro-4-iodophenyl)-3-[(4-methoxyphenyl)methyl]-6-(methylamino)pyrimidine-2,4-dione;methane;2-methylpropanedioic acid (PubChem CID 159747853) has the molecular formula C54H64F2I2N6O15 and a molecular weight of 1328.94 g/mol. Its IUPAC name is acetyl acetate;1-(2-fluoro-4-iodophenyl)-5-hydroxy-3-[(4-methoxyphenyl)methyl]-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione;1-(2-fluoro-4-iodophenyl)-3-[(4-methoxyphenyl)methyl]-6-(methylamino)pyrimidine-2,4-dione;methane;2-methylpropanedioic acid.

Molecular Properties

Compound Nameacetyl acetate;1-(2-fluoro-4-iodophenyl)-5-hydroxy-3-[(4-methoxyphenyl)methyl]-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione;1-(2-fluoro-4-iodophenyl)-3-[(4-methoxyphenyl)methyl]-6-(methylamino)pyrimidine-2,4-dione;methane;2-methylpropanedioic acid
PubChem CID159747853
Molecular FormulaC54H64F2I2N6O15
Molecular Weight1328.94 g/mol
Exact Mass1328.25
IUPAC Nameacetyl acetate;1-(2-fluoro-4-iodophenyl)-5-hydroxy-3-[(4-methoxyphenyl)methyl]-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione;1-(2-fluoro-4-iodophenyl)-3-[(4-methoxyphenyl)methyl]-6-(methylamino)pyrimidine-2,4-dione;methane;2-methylpropanedioic acid
SMILESC.C.C.C.CC(=O)OC(C)=O.CC(C(=O)O)C(=O)O.CNc1cc(=O)n(Cc2ccc(OC)cc2)c(=O)n1-c1ccc(I)cc1F.COc1ccc(Cn2c(=O)c3c(O)c(C)c(=O)n(C)c3n(-c3ccc(I)cc3F)c2=O)cc1
InChIInChI=1S/C23H19FIN3O5.C19H17FIN3O3.C4H6O4.C4H6O3.4CH4/c1-12-19(29)18-20(26(2)21(12)30)28(17-9-6-14(25)10-16(17)24)23(32)27(22(18)31)11-13-4-7-15(33-3)8-5-13;1-22-17-10-18(25)23(11-12-3-6-14(27-2)7-4-12)19(26)24(17)16-8-5-13(21)9-15(16)20;1-2(3(5)6)4(7)8;1-3(5)7-4(2)6;;;;/h4-10,29H,11H2,1-3H3;3-10,22H,11H2,1-2H3;2H,1H3,(H,5,6)(H,7,8);1-2H3;4*1H4
InChIKeyNDGSXMIHESQONH-UHFFFAOYSA-N
XLogP7.94
TPSA278.69 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds11
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001328.94
LogP ≤ 57.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze acetyl acetate;1-(2-fluoro-4-iodophenyl)-5-hydroxy-3-[(4-methoxyphenyl)methyl]-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione;1-(2-fluoro-4-iodophenyl)-3-[(4-methoxyphenyl)methyl]-6-(methylamino)pyrimidine-2,4-dione;methane;2-methylpropanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetyl acetate;1-(2-fluoro-4-iodophenyl)-5-hydroxy-3-[(4-methoxyphenyl)methyl]-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione;1-(2-fluoro-4-iodophenyl)-3-[(4-methoxyphenyl)methyl]-6-(methylamino)pyrimidine-2,4-dione;methane;2-methylpropanedioic acid?
The IUPAC name of acetyl acetate;1-(2-fluoro-4-iodophenyl)-5-hydroxy-3-[(4-methoxyphenyl)methyl]-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione;1-(2-fluoro-4-iodophenyl)-3-[(4-methoxyphenyl)methyl]-6-(methylamino)pyrimidine-2,4-dione;methane;2-methylpropanedioic acid (CID 159747853) is acetyl acetate;1-(2-fluoro-4-iodophenyl)-5-hydroxy-3-[(4-methoxyphenyl)methyl]-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione;1-(2-fluoro-4-iodophenyl)-3-[(4-methoxyphenyl)methyl]-6-(methylamino)pyrimidine-2,4-dione;methane;2-methylpropanedioic acid.
What is the SMILES notation for acetyl acetate;1-(2-fluoro-4-iodophenyl)-5-hydroxy-3-[(4-methoxyphenyl)methyl]-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione;1-(2-fluoro-4-iodophenyl)-3-[(4-methoxyphenyl)methyl]-6-(methylamino)pyrimidine-2,4-dione;methane;2-methylpropanedioic acid?
The canonical SMILES for acetyl acetate;1-(2-fluoro-4-iodophenyl)-5-hydroxy-3-[(4-methoxyphenyl)methyl]-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione;1-(2-fluoro-4-iodophenyl)-3-[(4-methoxyphenyl)methyl]-6-(methylamino)pyrimidine-2,4-dione;methane;2-methylpropanedioic acid is C.C.C.C.CC(=O)OC(C)=O.CC(C(=O)O)C(=O)O.CNc1cc(=O)n(Cc2ccc(OC)cc2)c(=O)n1-c1ccc(I)cc1F.COc1ccc(Cn2c(=O)c3c(O)c(C)c(=O)n(C)c3n(-c3ccc(I)cc3F)c2=O)cc1.
What is the InChIKey of acetyl acetate;1-(2-fluoro-4-iodophenyl)-5-hydroxy-3-[(4-methoxyphenyl)methyl]-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione;1-(2-fluoro-4-iodophenyl)-3-[(4-methoxyphenyl)methyl]-6-(methylamino)pyrimidine-2,4-dione;methane;2-methylpropanedioic acid?
The InChIKey is NDGSXMIHESQONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FIN3O5.C19H17FIN3O3.C4H6O4.C4H6O3.4CH4/c1-12-19(29)18-20(26(2)21(12)30)28(17-9-6-14(25)10-16(17)24)23(32)27(22(18)31)11-13-4-7-15(33-3)8-5-13;1-22-17-10-18(25)23(11-12-3-6-14(27-2)7-4-12)19(26)24(17)16-8-5-13(21)9-15(16)20;1-2(3(5)6)4(7)8;1-3(5)7-4(2)6;;;;/h4-10,29H,11H2,1-3H3;3-10,22H,11H2,1-2H3;2H,1H3,(H,5,6)(H,7,8);1-2H3;4*1H4.
What are the key properties of acetyl acetate;1-(2-fluoro-4-iodophenyl)-5-hydroxy-3-[(4-methoxyphenyl)methyl]-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione;1-(2-fluoro-4-iodophenyl)-3-[(4-methoxyphenyl)methyl]-6-(methylamino)pyrimidine-2,4-dione;methane;2-methylpropanedioic acid?
acetyl acetate;1-(2-fluoro-4-iodophenyl)-5-hydroxy-3-[(4-methoxyphenyl)methyl]-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione;1-(2-fluoro-4-iodophenyl)-3-[(4-methoxyphenyl)methyl]-6-(methylamino)pyrimidine-2,4-dione;methane;2-methylpropanedioic acid has a molecular weight of 1328.94 g/mol, XLogP of 7.94, 11 rotatable bonds, 4 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-methoxyphenyl)methyl]-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione;1-(2-fluoro-4-iodophenyl)-3-[(4-methoxyphenyl)methyl]-6-(methylamino)pyrimidine-2,4-dione;methane;2-methylpropanedioic acid is sourced from PubChem (CID 159747853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).