1-[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone

C21H27N3O2S — CID 119100333

IUPAC1-[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
SMILESCc1cc(C)nc(OC2CCN(C(=O)Cc3ccc(SC(C)C)cc3)C2)n1
InChIInChI=1S/C21H27N3O2S/c1-14(2)27-19-7-5-17(6-8-19)12-20(25)24-10-9-18(13-24)26-21-22-15(3)11-16(4)23-21/h5-8,11,14,18H,9-10,12-13H2,1-4H3
InChIKeyMYISHJIUXGBUJT-UHFFFAOYSA-N
MW385.53 g/mol
LogP3.82
Rot. Bonds6

About 1-[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone

1-[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone (PubChem CID 119100333) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is 1-[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name1-[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
PubChem CID119100333
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC Name1-[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
SMILESCc1cc(C)nc(OC2CCN(C(=O)Cc3ccc(SC(C)C)cc3)C2)n1
InChIInChI=1S/C21H27N3O2S/c1-14(2)27-19-7-5-17(6-8-19)12-20(25)24-10-9-18(13-24)26-21-22-15(3)11-16(4)23-21/h5-8,11,14,18H,9-10,12-13H2,1-4H3
InChIKeyMYISHJIUXGBUJT-UHFFFAOYSA-N
XLogP3.82
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone with MolForge

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Related Compounds

2-(4-propan-2-ylsulfanylphenyl)-1-(3-quinolin-8-yloxypyrrolidin-1-yl)ethanone
CID 91815083
2-(4-propan-2-ylsulfanylphenyl)-1-(4-pyridin-4-yloxypiperidin-1-yl)ethanone
CID 91815931
1-[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 121017580
1-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 129355491
1-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]-2-(4-methoxy-3-methylphenyl)ethanone
CID 122258032
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]ethanone
CID 129356021
1-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]-2-thiophen-3-ylethanone
CID 122257996
1-[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-2-phenylmethoxyethanone
CID 121017591
1-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 129373830
3-(benzenesulfonyl)-1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]propan-1-one
CID 129356082
1-(4-chlorophenyl)-4-[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]butane-1,4-dione
CID 121017556
1-(4-methylsulfonylpiperidin-1-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 90585164

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone?
The IUPAC name of 1-[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone (CID 119100333) is 1-[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone.
What is the SMILES notation for 1-[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone?
The canonical SMILES for 1-[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone is Cc1cc(C)nc(OC2CCN(C(=O)Cc3ccc(SC(C)C)cc3)C2)n1.
What is the InChIKey of 1-[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone?
The InChIKey is MYISHJIUXGBUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-14(2)27-19-7-5-17(6-8-19)12-20(25)24-10-9-18(13-24)26-21-22-15(3)11-16(4)23-21/h5-8,11,14,18H,9-10,12-13H2,1-4H3.
What are the key properties of 1-[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone?
1-[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone has a molecular weight of 385.53 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone is sourced from PubChem (CID 119100333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).