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

C41H44F2I2N6O13 — CID 160824942

IUPACacetyl acetate;3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-5-hydroxy-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione;3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6-(methylamino)pyrimidine-2,4-dione;methane;2-methylpropanedioic acid
SMILESC.CC(=O)OC(C)=O.CC(C(=O)O)C(=O)O.CNc1cc(=O)n(C2CC2)c(=O)n1-c1ccc(I)cc1F.Cc1c(O)c2c(=O)n(C3CC3)c(=O)n(-c3ccc(I)cc3F)c2n(C)c1=O
InChIInChI=1S/C18H15FIN3O4.C14H13FIN3O2.C4H6O4.C4H6O3.CH4/c1-8-14(24)13-15(21(2)16(8)25)23(12-6-3-9(20)7-11(12)19)18(27)22(17(13)26)10-4-5-10;1-17-12-7-13(20)18(9-3-4-9)14(21)19(12)11-5-2-8(16)6-10(11)15;1-2(3(5)6)4(7)8;1-3(5)7-4(2)6;/h3,6-7,10,24H,4-5H2,1-2H3;2,5-7,9,17H,3-4H2,1H3;2H,1H3,(H,5,6)(H,7,8);1-2H3;1H4
InChIKeySGAMMLQKLGGDLN-UHFFFAOYSA-N
MW1120.64 g/mol
LogP4.59
Rot. Bonds7

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

acetyl acetate;3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-5-hydroxy-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione;3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6-(methylamino)pyrimidine-2,4-dione;methane;2-methylpropanedioic acid (PubChem CID 160824942) has the molecular formula C41H44F2I2N6O13 and a molecular weight of 1120.64 g/mol. Its IUPAC name is acetyl acetate;3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-5-hydroxy-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione;3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6-(methylamino)pyrimidine-2,4-dione;methane;2-methylpropanedioic acid.

Molecular Properties

Compound Nameacetyl acetate;3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-5-hydroxy-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione;3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6-(methylamino)pyrimidine-2,4-dione;methane;2-methylpropanedioic acid
PubChem CID160824942
Molecular FormulaC41H44F2I2N6O13
Molecular Weight1120.64 g/mol
Exact Mass1120.10
IUPAC Nameacetyl acetate;3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-5-hydroxy-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione;3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6-(methylamino)pyrimidine-2,4-dione;methane;2-methylpropanedioic acid
SMILESC.CC(=O)OC(C)=O.CC(C(=O)O)C(=O)O.CNc1cc(=O)n(C2CC2)c(=O)n1-c1ccc(I)cc1F.Cc1c(O)c2c(=O)n(C3CC3)c(=O)n(-c3ccc(I)cc3F)c2n(C)c1=O
InChIInChI=1S/C18H15FIN3O4.C14H13FIN3O2.C4H6O4.C4H6O3.CH4/c1-8-14(24)13-15(21(2)16(8)25)23(12-6-3-9(20)7-11(12)19)18(27)22(17(13)26)10-4-5-10;1-17-12-7-13(20)18(9-3-4-9)14(21)19(12)11-5-2-8(16)6-10(11)15;1-2(3(5)6)4(7)8;1-3(5)7-4(2)6;/h3,6-7,10,24H,4-5H2,1-2H3;2,5-7,9,17H,3-4H2,1H3;2H,1H3,(H,5,6)(H,7,8);1-2H3;1H4
InChIKeySGAMMLQKLGGDLN-UHFFFAOYSA-N
XLogP4.59
TPSA260.23 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001120.64
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze acetyl acetate;3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-5-hydroxy-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione;3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-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;3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-5-hydroxy-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione;3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6-(methylamino)pyrimidine-2,4-dione;methane;2-methylpropanedioic acid?
The IUPAC name of acetyl acetate;3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-5-hydroxy-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione;3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6-(methylamino)pyrimidine-2,4-dione;methane;2-methylpropanedioic acid (CID 160824942) is acetyl acetate;3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-5-hydroxy-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione;3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6-(methylamino)pyrimidine-2,4-dione;methane;2-methylpropanedioic acid.
What is the SMILES notation for acetyl acetate;3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-5-hydroxy-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione;3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6-(methylamino)pyrimidine-2,4-dione;methane;2-methylpropanedioic acid?
The canonical SMILES for acetyl acetate;3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-5-hydroxy-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione;3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6-(methylamino)pyrimidine-2,4-dione;methane;2-methylpropanedioic acid is C.CC(=O)OC(C)=O.CC(C(=O)O)C(=O)O.CNc1cc(=O)n(C2CC2)c(=O)n1-c1ccc(I)cc1F.Cc1c(O)c2c(=O)n(C3CC3)c(=O)n(-c3ccc(I)cc3F)c2n(C)c1=O.
What is the InChIKey of acetyl acetate;3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-5-hydroxy-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione;3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6-(methylamino)pyrimidine-2,4-dione;methane;2-methylpropanedioic acid?
The InChIKey is SGAMMLQKLGGDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FIN3O4.C14H13FIN3O2.C4H6O4.C4H6O3.CH4/c1-8-14(24)13-15(21(2)16(8)25)23(12-6-3-9(20)7-11(12)19)18(27)22(17(13)26)10-4-5-10;1-17-12-7-13(20)18(9-3-4-9)14(21)19(12)11-5-2-8(16)6-10(11)15;1-2(3(5)6)4(7)8;1-3(5)7-4(2)6;/h3,6-7,10,24H,4-5H2,1-2H3;2,5-7,9,17H,3-4H2,1H3;2H,1H3,(H,5,6)(H,7,8);1-2H3;1H4.
What are the key properties of acetyl acetate;3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-5-hydroxy-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione;3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6-(methylamino)pyrimidine-2,4-dione;methane;2-methylpropanedioic acid?
acetyl acetate;3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-5-hydroxy-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione;3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6-(methylamino)pyrimidine-2,4-dione;methane;2-methylpropanedioic acid has a molecular weight of 1120.64 g/mol, XLogP of 4.59, 7 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-5-hydroxy-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione;3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6-(methylamino)pyrimidine-2,4-dione;methane;2-methylpropanedioic acid is sourced from PubChem (CID 160824942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).