[1-(2-fluoro-4-iodophenyl)-3,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate

C16H10F4IN3O6S — CID 118041784

IUPAC[1-(2-fluoro-4-iodophenyl)-3,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate
SMILESCn1c(=O)c2c(OS(=O)(=O)C(F)(F)F)cc(=O)n(C)c2n(-c2ccc(I)cc2F)c1=O
InChIInChI=1S/C16H10F4IN3O6S/c1-22-11(25)6-10(30-31(28,29)16(18,19)20)12-13(22)24(15(27)23(2)14(12)26)9-4-3-7(21)5-8(9)17/h3-6H,1-2H3
InChIKeyGHHIDFGKTXSAFP-UHFFFAOYSA-N
MW575.23 g/mol
LogP1.36
Rot. Bonds3

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

[1-(2-fluoro-4-iodophenyl)-3,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate (PubChem CID 118041784) has the molecular formula C16H10F4IN3O6S and a molecular weight of 575.23 g/mol. Its IUPAC name is [1-(2-fluoro-4-iodophenyl)-3,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-(2-fluoro-4-iodophenyl)-3,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate
PubChem CID118041784
Molecular FormulaC16H10F4IN3O6S
Molecular Weight575.23 g/mol
Exact Mass574.93
IUPAC Name[1-(2-fluoro-4-iodophenyl)-3,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate
SMILESCn1c(=O)c2c(OS(=O)(=O)C(F)(F)F)cc(=O)n(C)c2n(-c2ccc(I)cc2F)c1=O
InChIInChI=1S/C16H10F4IN3O6S/c1-22-11(25)6-10(30-31(28,29)16(18,19)20)12-13(22)24(15(27)23(2)14(12)26)9-4-3-7(21)5-8(9)17/h3-6H,1-2H3
InChIKeyGHHIDFGKTXSAFP-UHFFFAOYSA-N
XLogP1.36
TPSA109.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.23
LogP ≤ 51.36
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'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2-fluoro-4-iodophenyl)-3,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate?
The IUPAC name of [1-(2-fluoro-4-iodophenyl)-3,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate (CID 118041784) is [1-(2-fluoro-4-iodophenyl)-3,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-(2-fluoro-4-iodophenyl)-3,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-(2-fluoro-4-iodophenyl)-3,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate is Cn1c(=O)c2c(OS(=O)(=O)C(F)(F)F)cc(=O)n(C)c2n(-c2ccc(I)cc2F)c1=O.
What is the InChIKey of [1-(2-fluoro-4-iodophenyl)-3,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate?
The InChIKey is GHHIDFGKTXSAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F4IN3O6S/c1-22-11(25)6-10(30-31(28,29)16(18,19)20)12-13(22)24(15(27)23(2)14(12)26)9-4-3-7(21)5-8(9)17/h3-6H,1-2H3.
What are the key properties of [1-(2-fluoro-4-iodophenyl)-3,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate?
[1-(2-fluoro-4-iodophenyl)-3,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate has a molecular weight of 575.23 g/mol, XLogP of 1.36, 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)-3,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 118041784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).