(6-propyl-2-quinolin-3-ylpyrimidin-4-yl) trifluoromethanesulfonate

C17H14F3N3O3S — CID 86592166

IUPAC(6-propyl-2-quinolin-3-ylpyrimidin-4-yl) trifluoromethanesulfonate
SMILESCCCc1cc(OS(=O)(=O)C(F)(F)F)nc(-c2cnc3ccccc3c2)n1
InChIInChI=1S/C17H14F3N3O3S/c1-2-5-13-9-15(26-27(24,25)17(18,19)20)23-16(22-13)12-8-11-6-3-4-7-14(11)21-10-12/h3-4,6-10H,2,5H2,1H3
InChIKeyOSUQYWKQCIIOHU-UHFFFAOYSA-N
MW397.38 g/mol
LogP3.87
Rot. Bonds5

About (6-propyl-2-quinolin-3-ylpyrimidin-4-yl) trifluoromethanesulfonate

(6-propyl-2-quinolin-3-ylpyrimidin-4-yl) trifluoromethanesulfonate (PubChem CID 86592166) has the molecular formula C17H14F3N3O3S and a molecular weight of 397.38 g/mol. Its IUPAC name is (6-propyl-2-quinolin-3-ylpyrimidin-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(6-propyl-2-quinolin-3-ylpyrimidin-4-yl) trifluoromethanesulfonate
PubChem CID86592166
Molecular FormulaC17H14F3N3O3S
Molecular Weight397.38 g/mol
Exact Mass397.07
IUPAC Name(6-propyl-2-quinolin-3-ylpyrimidin-4-yl) trifluoromethanesulfonate
SMILESCCCc1cc(OS(=O)(=O)C(F)(F)F)nc(-c2cnc3ccccc3c2)n1
InChIInChI=1S/C17H14F3N3O3S/c1-2-5-13-9-15(26-27(24,25)17(18,19)20)23-16(22-13)12-8-11-6-3-4-7-14(11)21-10-12/h3-4,6-10H,2,5H2,1H3
InChIKeyOSUQYWKQCIIOHU-UHFFFAOYSA-N
XLogP3.87
TPSA82.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-propyl-2-quinolin-3-ylpyrimidin-4-yl) trifluoromethanesulfonate?
The IUPAC name of (6-propyl-2-quinolin-3-ylpyrimidin-4-yl) trifluoromethanesulfonate (CID 86592166) is (6-propyl-2-quinolin-3-ylpyrimidin-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (6-propyl-2-quinolin-3-ylpyrimidin-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (6-propyl-2-quinolin-3-ylpyrimidin-4-yl) trifluoromethanesulfonate is CCCc1cc(OS(=O)(=O)C(F)(F)F)nc(-c2cnc3ccccc3c2)n1.
What is the InChIKey of (6-propyl-2-quinolin-3-ylpyrimidin-4-yl) trifluoromethanesulfonate?
The InChIKey is OSUQYWKQCIIOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O3S/c1-2-5-13-9-15(26-27(24,25)17(18,19)20)23-16(22-13)12-8-11-6-3-4-7-14(11)21-10-12/h3-4,6-10H,2,5H2,1H3.
What are the key properties of (6-propyl-2-quinolin-3-ylpyrimidin-4-yl) trifluoromethanesulfonate?
(6-propyl-2-quinolin-3-ylpyrimidin-4-yl) trifluoromethanesulfonate has a molecular weight of 397.38 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-propyl-2-quinolin-3-ylpyrimidin-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 86592166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).