3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one

C20H22F3N3OS — CID 31843878

IUPAC3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
SMILESCSc1nc(C)c(CCC(=O)N2CCCc3cc(C(F)(F)F)ccc32)c(C)n1
InChIInChI=1S/C20H22F3N3OS/c1-12-16(13(2)25-19(24-12)28-3)7-9-18(27)26-10-4-5-14-11-15(20(21,22)23)6-8-17(14)26/h6,8,11H,4-5,7,9-10H2,1-3H3
InChIKeyQSVZOKBDSJFNSB-UHFFFAOYSA-N
MW409.48 g/mol
LogP4.75
Rot. Bonds4

About 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one

3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one (PubChem CID 31843878) has the molecular formula C20H22F3N3OS and a molecular weight of 409.48 g/mol. Its IUPAC name is 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
PubChem CID31843878
Molecular FormulaC20H22F3N3OS
Molecular Weight409.48 g/mol
Exact Mass409.14
IUPAC Name3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
SMILESCSc1nc(C)c(CCC(=O)N2CCCc3cc(C(F)(F)F)ccc32)c(C)n1
InChIInChI=1S/C20H22F3N3OS/c1-12-16(13(2)25-19(24-12)28-3)7-9-18(27)26-10-4-5-14-11-15(20(21,22)23)6-8-17(14)26/h6,8,11H,4-5,7,9-10H2,1-3H3
InChIKeyQSVZOKBDSJFNSB-UHFFFAOYSA-N
XLogP4.75
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 46588645
5,7-dimethyl-6-[2-oxo-2-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-2-one
CID 56576802
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 78797951
(4-fluorophenyl)-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 31839765
1-(6-tert-butyl-3,4-dihydro-2H-quinolin-1-yl)-3-(1H-1,2,4-triazol-5-yl)propan-1-one
CID 75437444
1-[8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]pentan-1-one
CID 141161915
1-[5-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone
CID 73012338
1-[6-(5-methyl-3-methylsulfanyl-1,2,4-triazin-6-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 23326421
(2-methylquinolin-4-yl)-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 31840743
3-methyl-1-[6-[3-oxo-3-[4-(trifluoromethyl)phenyl]propyl]-3,4-dihydro-2H-quinolin-1-yl]butan-1-one
CID 158471826
(5-methylimidazo[1,2-a]pyridin-2-yl)-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 55582024
5-bromo-1-[2-oxo-2-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]ethyl]pyridin-2-one
CID 55639789

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one?
The IUPAC name of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one (CID 31843878) is 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one?
The canonical SMILES for 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one is CSc1nc(C)c(CCC(=O)N2CCCc3cc(C(F)(F)F)ccc32)c(C)n1.
What is the InChIKey of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one?
The InChIKey is QSVZOKBDSJFNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3OS/c1-12-16(13(2)25-19(24-12)28-3)7-9-18(27)26-10-4-5-14-11-15(20(21,22)23)6-8-17(14)26/h6,8,11H,4-5,7,9-10H2,1-3H3.
What are the key properties of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one?
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one has a molecular weight of 409.48 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one is sourced from PubChem (CID 31843878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).