[1-(2-fluoro-4-iodophenyl)-3,6,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] methanesulfonate

C17H15FIN3O6S — CID 59717424

IUPAC[1-(2-fluoro-4-iodophenyl)-3,6,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] methanesulfonate
SMILESCc1c(OS(C)(=O)=O)c2c(=O)n(C)c(=O)n(-c3ccc(I)cc3F)c2n(C)c1=O
InChIInChI=1S/C17H15FIN3O6S/c1-8-13(28-29(4,26)27)12-14(20(2)15(8)23)22(17(25)21(3)16(12)24)11-6-5-9(19)7-10(11)18/h5-7H,1-4H3
InChIKeyFEHRKSGNUKIBFC-UHFFFAOYSA-N
MW535.29 g/mol
LogP0.78
Rot. Bonds3

About [1-(2-fluoro-4-iodophenyl)-3,6,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] methanesulfonate

[1-(2-fluoro-4-iodophenyl)-3,6,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] methanesulfonate (PubChem CID 59717424) has the molecular formula C17H15FIN3O6S and a molecular weight of 535.29 g/mol. Its IUPAC name is [1-(2-fluoro-4-iodophenyl)-3,6,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] methanesulfonate.

Molecular Properties

Compound Name[1-(2-fluoro-4-iodophenyl)-3,6,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] methanesulfonate
PubChem CID59717424
Molecular FormulaC17H15FIN3O6S
Molecular Weight535.29 g/mol
Exact Mass534.97
IUPAC Name[1-(2-fluoro-4-iodophenyl)-3,6,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] methanesulfonate
SMILESCc1c(OS(C)(=O)=O)c2c(=O)n(C)c(=O)n(-c3ccc(I)cc3F)c2n(C)c1=O
InChIInChI=1S/C17H15FIN3O6S/c1-8-13(28-29(4,26)27)12-14(20(2)15(8)23)22(17(25)21(3)16(12)24)11-6-5-9(19)7-10(11)18/h5-7H,1-4H3
InChIKeyFEHRKSGNUKIBFC-UHFFFAOYSA-N
XLogP0.78
TPSA109.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.29
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2-fluoro-4-iodophenyl)-3,6,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] methanesulfonate?
The IUPAC name of [1-(2-fluoro-4-iodophenyl)-3,6,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] methanesulfonate (CID 59717424) is [1-(2-fluoro-4-iodophenyl)-3,6,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] methanesulfonate.
What is the SMILES notation for [1-(2-fluoro-4-iodophenyl)-3,6,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] methanesulfonate?
The canonical SMILES for [1-(2-fluoro-4-iodophenyl)-3,6,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] methanesulfonate is Cc1c(OS(C)(=O)=O)c2c(=O)n(C)c(=O)n(-c3ccc(I)cc3F)c2n(C)c1=O.
What is the InChIKey of [1-(2-fluoro-4-iodophenyl)-3,6,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] methanesulfonate?
The InChIKey is FEHRKSGNUKIBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FIN3O6S/c1-8-13(28-29(4,26)27)12-14(20(2)15(8)23)22(17(25)21(3)16(12)24)11-6-5-9(19)7-10(11)18/h5-7H,1-4H3.
What are the key properties of [1-(2-fluoro-4-iodophenyl)-3,6,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] methanesulfonate?
[1-(2-fluoro-4-iodophenyl)-3,6,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] methanesulfonate has a molecular weight of 535.29 g/mol, XLogP of 0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-fluoro-4-iodophenyl)-3,6,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] methanesulfonate is sourced from PubChem (CID 59717424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).