1-[(2S)-2-methylpiperidin-1-yl]-2-(3-pyrimidin-5-ylphenyl)ethanone

C18H21N3O — CID 176809698

IUPAC1-[(2S)-2-methylpiperidin-1-yl]-2-(3-pyrimidin-5-ylphenyl)ethanone
SMILESC[C@H]1CCCCN1C(=O)Cc1cccc(-c2cncnc2)c1
InChIInChI=1S/C18H21N3O/c1-14-5-2-3-8-21(14)18(22)10-15-6-4-7-16(9-15)17-11-19-13-20-12-17/h4,6-7,9,11-14H,2-3,5,8,10H2,1H3/t14-/m0/s1
InChIKeySXTJINPBRWIPLY-AWEZNQCLSA-N
MW295.39 g/mol
LogP3.09
Rot. Bonds3

About 1-[(2S)-2-methylpiperidin-1-yl]-2-(3-pyrimidin-5-ylphenyl)ethanone

1-[(2S)-2-methylpiperidin-1-yl]-2-(3-pyrimidin-5-ylphenyl)ethanone (PubChem CID 176809698) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is 1-[(2S)-2-methylpiperidin-1-yl]-2-(3-pyrimidin-5-ylphenyl)ethanone.

Molecular Properties

Compound Name1-[(2S)-2-methylpiperidin-1-yl]-2-(3-pyrimidin-5-ylphenyl)ethanone
PubChem CID176809698
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name1-[(2S)-2-methylpiperidin-1-yl]-2-(3-pyrimidin-5-ylphenyl)ethanone
SMILESC[C@H]1CCCCN1C(=O)Cc1cccc(-c2cncnc2)c1
InChIInChI=1S/C18H21N3O/c1-14-5-2-3-8-21(14)18(22)10-15-6-4-7-16(9-15)17-11-19-13-20-12-17/h4,6-7,9,11-14H,2-3,5,8,10H2,1H3/t14-/m0/s1
InChIKeySXTJINPBRWIPLY-AWEZNQCLSA-N
XLogP3.09
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(5-fluoropyrimidin-2-yl)phenyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 176809700
2-(3-hydroxyphenyl)-1-(2-methylpyrrolidin-1-yl)ethanone
CID 61400367
1-[(2S)-2-methylpiperidin-1-yl]-2-(4-pyridin-4-ylphenyl)ethanone
CID 176809674
2-(3,4-dimethoxyphenyl)-1-(2-methylpiperidin-1-yl)ethanone
CID 4167532
2-(4-hydroxyphenyl)-1-(2-methylpiperidin-1-yl)ethanone
CID 110465878
2-(6-methoxy-3-pyridinyl)-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 176781033
2-(4-methoxyphenyl)-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 176781017
N-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]phenyl]acetamide
CID 24537530
2-(3,4-diaminophenyl)-1-(2-methylpyrrolidin-1-yl)ethanone
CID 21294525
2-(2-fluorophenyl)-1-(2-methylpiperidin-1-yl)ethanone
CID 127119816
1-(2-methylpiperidin-1-yl)-2-(5-pyridin-3-yltetrazol-2-yl)ethanone
CID 646582
2-[2-(aminomethyl)phenyl]-1-(2-methylazepan-1-yl)ethanone
CID 81322400

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-methylpiperidin-1-yl]-2-(3-pyrimidin-5-ylphenyl)ethanone?
The IUPAC name of 1-[(2S)-2-methylpiperidin-1-yl]-2-(3-pyrimidin-5-ylphenyl)ethanone (CID 176809698) is 1-[(2S)-2-methylpiperidin-1-yl]-2-(3-pyrimidin-5-ylphenyl)ethanone.
What is the SMILES notation for 1-[(2S)-2-methylpiperidin-1-yl]-2-(3-pyrimidin-5-ylphenyl)ethanone?
The canonical SMILES for 1-[(2S)-2-methylpiperidin-1-yl]-2-(3-pyrimidin-5-ylphenyl)ethanone is C[C@H]1CCCCN1C(=O)Cc1cccc(-c2cncnc2)c1.
What is the InChIKey of 1-[(2S)-2-methylpiperidin-1-yl]-2-(3-pyrimidin-5-ylphenyl)ethanone?
The InChIKey is SXTJINPBRWIPLY-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21N3O/c1-14-5-2-3-8-21(14)18(22)10-15-6-4-7-16(9-15)17-11-19-13-20-12-17/h4,6-7,9,11-14H,2-3,5,8,10H2,1H3/t14-/m0/s1.
What are the key properties of 1-[(2S)-2-methylpiperidin-1-yl]-2-(3-pyrimidin-5-ylphenyl)ethanone?
1-[(2S)-2-methylpiperidin-1-yl]-2-(3-pyrimidin-5-ylphenyl)ethanone has a molecular weight of 295.39 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-methylpiperidin-1-yl]-2-(3-pyrimidin-5-ylphenyl)ethanone is sourced from PubChem (CID 176809698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).