(2-methylsulfanyl-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl) trifluoromethanesulfonate

C9H8F3N3O3S2 — CID 175816237

IUPAC(2-methylsulfanyl-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl) trifluoromethanesulfonate
SMILESCSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CC=NC2
InChIInChI=1S/C9H8F3N3O3S2/c1-19-8-14-6-4-13-3-2-5(6)7(15-8)18-20(16,17)9(10,11)12/h3H,2,4H2,1H3
InChIKeyOZWPBGIJBMQXLD-UHFFFAOYSA-N
MW327.31 g/mol
LogP1.55
Rot. Bonds3

About (2-methylsulfanyl-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl) trifluoromethanesulfonate

(2-methylsulfanyl-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl) trifluoromethanesulfonate (PubChem CID 175816237) has the molecular formula C9H8F3N3O3S2 and a molecular weight of 327.31 g/mol. Its IUPAC name is (2-methylsulfanyl-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-methylsulfanyl-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl) trifluoromethanesulfonate
PubChem CID175816237
Molecular FormulaC9H8F3N3O3S2
Molecular Weight327.31 g/mol
Exact Mass327.00
IUPAC Name(2-methylsulfanyl-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl) trifluoromethanesulfonate
SMILESCSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CC=NC2
InChIInChI=1S/C9H8F3N3O3S2/c1-19-8-14-6-4-13-3-2-5(6)7(15-8)18-20(16,17)9(10,11)12/h3H,2,4H2,1H3
InChIKeyOZWPBGIJBMQXLD-UHFFFAOYSA-N
XLogP1.55
TPSA81.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 51.55
H-Bond Donors ≤ 50
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 (2-methylsulfanyl-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl) trifluoromethanesulfonate?
The IUPAC name of (2-methylsulfanyl-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl) trifluoromethanesulfonate (CID 175816237) is (2-methylsulfanyl-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2-methylsulfanyl-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (2-methylsulfanyl-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl) trifluoromethanesulfonate is CSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CC=NC2.
What is the InChIKey of (2-methylsulfanyl-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl) trifluoromethanesulfonate?
The InChIKey is OZWPBGIJBMQXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N3O3S2/c1-19-8-14-6-4-13-3-2-5(6)7(15-8)18-20(16,17)9(10,11)12/h3H,2,4H2,1H3.
What are the key properties of (2-methylsulfanyl-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl) trifluoromethanesulfonate?
(2-methylsulfanyl-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl) trifluoromethanesulfonate has a molecular weight of 327.31 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylsulfanyl-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 175816237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).