(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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Methoxy-2-(pyridin-4-yl)quinazoline
CID 710968
(2-Methoxyquinazolin-7-yl) trifluoromethanesulfonate
CID 22478244
[6-(2-Methylimidazol-1-yl)quinolin-2-yl] trifluoromethanesulfonate
CID 58270476
[2-[4-[(3S)-3-methylpiperidin-1-yl]quinolin-6-yl]pyrimidin-4-yl] trifluoromethanesulfonate
CID 58387610
2-[6-(4,5-Difluoro-2-methoxyphenyl)-2-pyridinyl]quinazoline
CID 67688502
2-[6-(4,5-Difluoro-2-methoxyphenyl)-5-methyl-2-pyridinyl]quinazoline
CID 67688890
[2-[4-(3-Methylpiperidin-1-yl)quinolin-6-yl]pyrimidin-4-yl] trifluoromethanesulfonate
CID 76773629
6-[[2,4-Dimethoxy-6-(trifluoromethyl)pyrimidin-5-yl]methyl]quinoline
CID 86190744
Trifluoromethanesulfonic acid 2-fluoro-5-(7-trifluoromethyl[1,8]naphthyridin-4-yl)phenyl ester
CID 86594178
Quinazolin-7-yl trifluoromethanesulfonate
CID 88098821
(4-Phenylquinazolin-7-yl) trifluoromethanesulfonate
CID 90152549
(4-Phenylquinazolin-6-yl) trifluoromethanesulfonate
CID 90153247

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).