2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(2,6-dimethylmorpholin-4-yl)ethanone

C21H24F3N3O4S — CID 654299

IUPAC2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(2,6-dimethylmorpholin-4-yl)ethanone
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N3CC(C)OC(C)C3)n2)cc1OC
InChIInChI=1S/C21H24F3N3O4S/c1-12-9-27(10-13(2)31-12)19(28)11-32-20-25-15(8-18(26-20)21(22,23)24)14-5-6-16(29-3)17(7-14)30-4/h5-8,12-13H,9-11H2,1-4H3
InChIKeyNBLGKIWGOWTTSO-UHFFFAOYSA-N
MW471.50 g/mol
LogP3.91
Rot. Bonds6

About 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(2,6-dimethylmorpholin-4-yl)ethanone

2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(2,6-dimethylmorpholin-4-yl)ethanone (PubChem CID 654299) has the molecular formula C21H24F3N3O4S and a molecular weight of 471.50 g/mol. Its IUPAC name is 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(2,6-dimethylmorpholin-4-yl)ethanone.

Molecular Properties

Compound Name2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(2,6-dimethylmorpholin-4-yl)ethanone
PubChem CID654299
Molecular FormulaC21H24F3N3O4S
Molecular Weight471.50 g/mol
Exact Mass471.14
IUPAC Name2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(2,6-dimethylmorpholin-4-yl)ethanone
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N3CC(C)OC(C)C3)n2)cc1OC
InChIInChI=1S/C21H24F3N3O4S/c1-12-9-27(10-13(2)31-12)19(28)11-32-20-25-15(8-18(26-20)21(22,23)24)14-5-6-16(29-3)17(7-14)30-4/h5-8,12-13H,9-11H2,1-4H3
InChIKeyNBLGKIWGOWTTSO-UHFFFAOYSA-N
XLogP3.91
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-Benzyl-3-[4-(4-methoxy-phenyl)-6-trifluoromethyl-pyrimidin-2-ylsulfanyl]-propionamide
CID 1166561
4-(3,4-Dimethoxyphenyl)-2-(methylsulfonyl)-6-(trifluoromethyl)pyrimidine
CID 3244140
2-[6-(3,4-Dimethoxyphenyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-5,5-dimethyl-1,3-thiazol-4-one
CID 58346211
Bim-BLK-A
CID 134201882
1-[(3,4-Dimethoxyphenyl)methyl]-5-[2-(4-oxo-4-pyrrolidin-1-ylbutyl)sulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
CID 137636069
1-[(3,4-Dimethoxyphenyl)methyl]-5-[2-(3-methoxypropylsulfonyl)-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
CID 137641192
4-[4-[1-[(3,4-dimethoxyphenyl)methyl]-6-oxopyridin-3-yl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N,N-dimethylbutanamide
CID 137643834
1-[(3,4-Dimethoxyphenyl)methyl]-5-[2-heptylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
CID 137647493
1-[(3,4-Dimethoxyphenyl)methyl]-5-[2-(4-oxo-4-piperidin-1-ylbutyl)sulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
CID 137650063
1-[(3,4-Dimethoxyphenyl)methyl]-5-[2-(2-methoxyethylsulfonyl)-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
CID 137655178
1-[(3,4-Dimethoxyphenyl)methyl]-5-[2-pentylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
CID 137662165
4-(4-{[4-(2-Methoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfonyl}butanoyl)morpholine
CID 1259370

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(2,6-dimethylmorpholin-4-yl)ethanone?
The IUPAC name of 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(2,6-dimethylmorpholin-4-yl)ethanone (CID 654299) is 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(2,6-dimethylmorpholin-4-yl)ethanone.
What is the SMILES notation for 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(2,6-dimethylmorpholin-4-yl)ethanone?
The canonical SMILES for 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(2,6-dimethylmorpholin-4-yl)ethanone is COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N3CC(C)OC(C)C3)n2)cc1OC.
What is the InChIKey of 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(2,6-dimethylmorpholin-4-yl)ethanone?
The InChIKey is NBLGKIWGOWTTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O4S/c1-12-9-27(10-13(2)31-12)19(28)11-32-20-25-15(8-18(26-20)21(22,23)24)14-5-6-16(29-3)17(7-14)30-4/h5-8,12-13H,9-11H2,1-4H3.
What are the key properties of 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(2,6-dimethylmorpholin-4-yl)ethanone?
2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(2,6-dimethylmorpholin-4-yl)ethanone has a molecular weight of 471.50 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(2,6-dimethylmorpholin-4-yl)ethanone is sourced from PubChem (CID 654299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).