3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-morpholin-4-ylpropan-1-one

C19H20F3N3O3S — CID 645050

IUPAC3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-morpholin-4-ylpropan-1-one
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)N3CCOCC3)n2)cc1
InChIInChI=1S/C19H20F3N3O3S/c1-27-14-4-2-13(3-5-14)15-12-16(19(20,21)22)24-18(23-15)29-11-6-17(26)25-7-9-28-10-8-25/h2-5,12H,6-11H2,1H3
InChIKeyJBQOQFMAQHFESO-UHFFFAOYSA-N
MW427.45 g/mol
LogP3.51
Rot. Bonds6

About 3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-morpholin-4-ylpropan-1-one

3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-morpholin-4-ylpropan-1-one (PubChem CID 645050) has the molecular formula C19H20F3N3O3S and a molecular weight of 427.45 g/mol. Its IUPAC name is 3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-morpholin-4-ylpropan-1-one
PubChem CID645050
Molecular FormulaC19H20F3N3O3S
Molecular Weight427.45 g/mol
Exact Mass427.12
IUPAC Name3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-morpholin-4-ylpropan-1-one
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)N3CCOCC3)n2)cc1
InChIInChI=1S/C19H20F3N3O3S/c1-27-14-4-2-13(3-5-14)15-12-16(19(20,21)22)24-18(23-15)29-11-6-17(26)25-7-9-28-10-8-25/h2-5,12H,6-11H2,1H3
InChIKeyJBQOQFMAQHFESO-UHFFFAOYSA-N
XLogP3.51
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(azepan-1-yl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
CID 1146103
2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-morpholin-4-ylethanone
CID 3431885
3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one
CID 6972074
3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)propanamide
CID 3148396
3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide
CID 1166175
2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 16644546
1-(azepan-1-yl)-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
CID 1146196
N-(4-fluorophenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 126389026
3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(2,4-dimethylpiperidin-1-yl)propan-1-one
CID 3148310
2-[(4-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidine
CID 126391565
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
CID 3143650
2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 98091574

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-morpholin-4-ylpropan-1-one?
The IUPAC name of 3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-morpholin-4-ylpropan-1-one (CID 645050) is 3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-morpholin-4-ylpropan-1-one.
What is the SMILES notation for 3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-morpholin-4-ylpropan-1-one?
The canonical SMILES for 3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-morpholin-4-ylpropan-1-one is COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)N3CCOCC3)n2)cc1.
What is the InChIKey of 3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-morpholin-4-ylpropan-1-one?
The InChIKey is JBQOQFMAQHFESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O3S/c1-27-14-4-2-13(3-5-14)15-12-16(19(20,21)22)24-18(23-15)29-11-6-17(26)25-7-9-28-10-8-25/h2-5,12H,6-11H2,1H3.
What are the key properties of 3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-morpholin-4-ylpropan-1-one?
3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-morpholin-4-ylpropan-1-one has a molecular weight of 427.45 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 645050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).