[(3S)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-(2-methylsulfanylphenyl)methanone

C18H21N3O2S — CID 129355591

IUPAC[(3S)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-(2-methylsulfanylphenyl)methanone
SMILESCSc1ccccc1C(=O)N1CC[C@H](Oc2nc(C)cc(C)n2)C1
InChIInChI=1S/C18H21N3O2S/c1-12-10-13(2)20-18(19-12)23-14-8-9-21(11-14)17(22)15-6-4-5-7-16(15)24-3/h4-7,10,14H,8-9,11H2,1-3H3/t14-/m0/s1
InChIKeyLNONQTCMDFDVAB-AWEZNQCLSA-N
MW343.45 g/mol
LogP3.11
Rot. Bonds4

About [(3S)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-(2-methylsulfanylphenyl)methanone

[(3S)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-(2-methylsulfanylphenyl)methanone (PubChem CID 129355591) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is [(3S)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-(2-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[(3S)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-(2-methylsulfanylphenyl)methanone
PubChem CID129355591
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name[(3S)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-(2-methylsulfanylphenyl)methanone
SMILESCSc1ccccc1C(=O)N1CC[C@H](Oc2nc(C)cc(C)n2)C1
InChIInChI=1S/C18H21N3O2S/c1-12-10-13(2)20-18(19-12)23-14-8-9-21(11-14)17(22)15-6-4-5-7-16(15)24-3/h4-7,10,14H,8-9,11H2,1-3H3/t14-/m0/s1
InChIKeyLNONQTCMDFDVAB-AWEZNQCLSA-N
XLogP3.11
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-methylsulfanylphenyl)-(3-pyridazin-3-yloxypyrrolidin-1-yl)methanone
CID 90638321
(2-methylsulfanylphenyl)-(4-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 90558762
[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-quinoxalin-2-ylmethanone
CID 129355538
[(3S)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-(2-ethoxy-3-pyridinyl)methanone
CID 129355268
[2-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidine-1-carbonyl]phenyl]-phenylmethanone
CID 122257702
[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 122257799
[(3S)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 129355047
[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 121017571
[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 119100305
(2-methylsulfanylphenyl)-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone
CID 122267521
[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 121017545
1-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]-2,2-diphenylethanone
CID 122257837

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-(2-methylsulfanylphenyl)methanone?
The IUPAC name of [(3S)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-(2-methylsulfanylphenyl)methanone (CID 129355591) is [(3S)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-(2-methylsulfanylphenyl)methanone.
What is the SMILES notation for [(3S)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-(2-methylsulfanylphenyl)methanone?
The canonical SMILES for [(3S)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-(2-methylsulfanylphenyl)methanone is CSc1ccccc1C(=O)N1CC[C@H](Oc2nc(C)cc(C)n2)C1.
What is the InChIKey of [(3S)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-(2-methylsulfanylphenyl)methanone?
The InChIKey is LNONQTCMDFDVAB-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-12-10-13(2)20-18(19-12)23-14-8-9-21(11-14)17(22)15-6-4-5-7-16(15)24-3/h4-7,10,14H,8-9,11H2,1-3H3/t14-/m0/s1.
What are the key properties of [(3S)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-(2-methylsulfanylphenyl)methanone?
[(3S)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-(2-methylsulfanylphenyl)methanone has a molecular weight of 343.45 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-(2-methylsulfanylphenyl)methanone is sourced from PubChem (CID 129355591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).