1-[3-(2-methylpyrimidin-4-yl)oxypyrrolidin-1-yl]-3-phenylsulfanylpropan-1-one

C18H21N3O2S — CID 126852340

IUPAC1-[3-(2-methylpyrimidin-4-yl)oxypyrrolidin-1-yl]-3-phenylsulfanylpropan-1-one
SMILESCc1nccc(OC2CCN(C(=O)CCSc3ccccc3)C2)n1
InChIInChI=1S/C18H21N3O2S/c1-14-19-10-7-17(20-14)23-15-8-11-21(13-15)18(22)9-12-24-16-5-3-2-4-6-16/h2-7,10,15H,8-9,11-13H2,1H3
InChIKeyMBMVQOHFXJASQT-UHFFFAOYSA-N
MW343.45 g/mol
LogP2.95
Rot. Bonds6

About 1-[3-(2-methylpyrimidin-4-yl)oxypyrrolidin-1-yl]-3-phenylsulfanylpropan-1-one

1-[3-(2-methylpyrimidin-4-yl)oxypyrrolidin-1-yl]-3-phenylsulfanylpropan-1-one (PubChem CID 126852340) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 1-[3-(2-methylpyrimidin-4-yl)oxypyrrolidin-1-yl]-3-phenylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-[3-(2-methylpyrimidin-4-yl)oxypyrrolidin-1-yl]-3-phenylsulfanylpropan-1-one
PubChem CID126852340
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name1-[3-(2-methylpyrimidin-4-yl)oxypyrrolidin-1-yl]-3-phenylsulfanylpropan-1-one
SMILESCc1nccc(OC2CCN(C(=O)CCSc3ccccc3)C2)n1
InChIInChI=1S/C18H21N3O2S/c1-14-19-10-7-17(20-14)23-15-8-11-21(13-15)18(22)9-12-24-16-5-3-2-4-6-16/h2-7,10,15H,8-9,11-13H2,1H3
InChIKeyMBMVQOHFXJASQT-UHFFFAOYSA-N
XLogP2.95
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(2-methylpyrimidin-4-yl)oxypyrrolidin-1-yl]-3,3-diphenylpropan-1-one
CID 126850699
3-phenylsulfanyl-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]propan-1-one
CID 91815788
1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-4-phenylbutan-1-one
CID 122260810
3-phenylsulfanyl-1-(3-quinolin-2-yloxyazetidin-1-yl)propan-1-one
CID 122250433
2-chloro-1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]ethanone
CID 122260729
2-methoxy-1-[4-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]ethanone
CID 121162400
1-[4-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-2-naphthalen-2-yloxyethanone
CID 121162475
2-cyclopentyl-1-[4-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]ethanone
CID 121162402
[4-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-naphthalen-1-ylmethanone
CID 121162462
2-[2-[4-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-2-oxoethyl]pyridazin-3-one
CID 121162619
1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-2-thiophen-2-ylethanone
CID 122243623
[4-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-(4-phenoxyphenyl)methanone
CID 121162565

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methylpyrimidin-4-yl)oxypyrrolidin-1-yl]-3-phenylsulfanylpropan-1-one?
The IUPAC name of 1-[3-(2-methylpyrimidin-4-yl)oxypyrrolidin-1-yl]-3-phenylsulfanylpropan-1-one (CID 126852340) is 1-[3-(2-methylpyrimidin-4-yl)oxypyrrolidin-1-yl]-3-phenylsulfanylpropan-1-one.
What is the SMILES notation for 1-[3-(2-methylpyrimidin-4-yl)oxypyrrolidin-1-yl]-3-phenylsulfanylpropan-1-one?
The canonical SMILES for 1-[3-(2-methylpyrimidin-4-yl)oxypyrrolidin-1-yl]-3-phenylsulfanylpropan-1-one is Cc1nccc(OC2CCN(C(=O)CCSc3ccccc3)C2)n1.
What is the InChIKey of 1-[3-(2-methylpyrimidin-4-yl)oxypyrrolidin-1-yl]-3-phenylsulfanylpropan-1-one?
The InChIKey is MBMVQOHFXJASQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-14-19-10-7-17(20-14)23-15-8-11-21(13-15)18(22)9-12-24-16-5-3-2-4-6-16/h2-7,10,15H,8-9,11-13H2,1H3.
What are the key properties of 1-[3-(2-methylpyrimidin-4-yl)oxypyrrolidin-1-yl]-3-phenylsulfanylpropan-1-one?
1-[3-(2-methylpyrimidin-4-yl)oxypyrrolidin-1-yl]-3-phenylsulfanylpropan-1-one has a molecular weight of 343.45 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methylpyrimidin-4-yl)oxypyrrolidin-1-yl]-3-phenylsulfanylpropan-1-one is sourced from PubChem (CID 126852340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).