(6-methyl-2-methylsulfanyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-5-yl) trifluoromethanesulfonate

C10H8F3N3O4S2 — CID 171546442

IUPAC(6-methyl-2-methylsulfanyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-5-yl) trifluoromethanesulfonate
SMILESCSc1ncc2c(OS(=O)(=O)C(F)(F)F)c(C)c(=O)[nH]c2n1
InChIInChI=1S/C10H8F3N3O4S2/c1-4-6(20-22(18,19)10(11,12)13)5-3-14-9(21-2)16-7(5)15-8(4)17/h3H,1-2H3,(H,14,15,16,17)
InChIKeyJPWRFZBHLATILT-UHFFFAOYSA-N
MW355.32 g/mol
LogP1.58
Rot. Bonds3

About (6-methyl-2-methylsulfanyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-5-yl) trifluoromethanesulfonate

(6-methyl-2-methylsulfanyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-5-yl) trifluoromethanesulfonate (PubChem CID 171546442) has the molecular formula C10H8F3N3O4S2 and a molecular weight of 355.32 g/mol. Its IUPAC name is (6-methyl-2-methylsulfanyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-5-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(6-methyl-2-methylsulfanyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-5-yl) trifluoromethanesulfonate
PubChem CID171546442
Molecular FormulaC10H8F3N3O4S2
Molecular Weight355.32 g/mol
Exact Mass354.99
IUPAC Name(6-methyl-2-methylsulfanyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-5-yl) trifluoromethanesulfonate
SMILESCSc1ncc2c(OS(=O)(=O)C(F)(F)F)c(C)c(=O)[nH]c2n1
InChIInChI=1S/C10H8F3N3O4S2/c1-4-6(20-22(18,19)10(11,12)13)5-3-14-9(21-2)16-7(5)15-8(4)17/h3H,1-2H3,(H,14,15,16,17)
InChIKeyJPWRFZBHLATILT-UHFFFAOYSA-N
XLogP1.58
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 (6-methyl-2-methylsulfanyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-5-yl) trifluoromethanesulfonate?
The IUPAC name of (6-methyl-2-methylsulfanyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-5-yl) trifluoromethanesulfonate (CID 171546442) is (6-methyl-2-methylsulfanyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-5-yl) trifluoromethanesulfonate.
What is the SMILES notation for (6-methyl-2-methylsulfanyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-5-yl) trifluoromethanesulfonate?
The canonical SMILES for (6-methyl-2-methylsulfanyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-5-yl) trifluoromethanesulfonate is CSc1ncc2c(OS(=O)(=O)C(F)(F)F)c(C)c(=O)[nH]c2n1.
What is the InChIKey of (6-methyl-2-methylsulfanyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-5-yl) trifluoromethanesulfonate?
The InChIKey is JPWRFZBHLATILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3O4S2/c1-4-6(20-22(18,19)10(11,12)13)5-3-14-9(21-2)16-7(5)15-8(4)17/h3H,1-2H3,(H,14,15,16,17).
What are the key properties of (6-methyl-2-methylsulfanyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-5-yl) trifluoromethanesulfonate?
(6-methyl-2-methylsulfanyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-5-yl) trifluoromethanesulfonate has a molecular weight of 355.32 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-2-methylsulfanyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-5-yl) trifluoromethanesulfonate is sourced from PubChem (CID 171546442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).