2-(4-methoxyphenyl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone

C18H21N3O2 — CID 124965599

IUPAC2-(4-methoxyphenyl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCC[C@H](c3ccncn3)C2)cc1
InChIInChI=1S/C18H21N3O2/c1-23-16-6-4-14(5-7-16)11-18(22)21-10-2-3-15(12-21)17-8-9-19-13-20-17/h4-9,13,15H,2-3,10-12H2,1H3/t15-/m0/s1
InChIKeyIFXPPEZWZSPIMU-HNNXBMFYSA-N
MW311.39 g/mol
LogP2.43
Rot. Bonds4

About 2-(4-methoxyphenyl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone

2-(4-methoxyphenyl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone (PubChem CID 124965599) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone
PubChem CID124965599
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Name2-(4-methoxyphenyl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCC[C@H](c3ccncn3)C2)cc1
InChIInChI=1S/C18H21N3O2/c1-23-16-6-4-14(5-7-16)11-18(22)21-10-2-3-15(12-21)17-8-9-19-13-20-17/h4-9,13,15H,2-3,10-12H2,1H3/t15-/m0/s1
InChIKeyIFXPPEZWZSPIMU-HNNXBMFYSA-N
XLogP2.43
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methoxyphenyl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone
CID 124971378
1-(3-pyrimidin-4-ylpiperidin-1-yl)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 110114925
2-(4-methoxyphenyl)-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 95837849
2-(2-methoxy-5-methylphenyl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone
CID 124956873
2-(4-methoxyphenyl)-1-[(3R)-3-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone
CID 96573896
2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(3-pyrimidin-4-ylpiperidin-1-yl)ethanone
CID 110096396
1-[(3S)-3-[6-(4-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-2-phenylethanone
CID 95809337
2-(4-fluorophenyl)-1-[3-[6-(4-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]ethanone
CID 110249679
1-[(3R)-3-[6-(4-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 95809899
2-(4-methoxyphenyl)-1-[3-(1H-pyrazolo[5,4-b]pyridin-6-yl)piperidin-1-yl]ethanone
CID 110118665
1-[(3S)-3-[6-(2-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 95809900
1-[(3R)-3-[6-(3-methoxyphenyl)pyrazin-2-yl]piperidin-1-yl]-2-pyridin-4-ylethanone
CID 95819824

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone?
The IUPAC name of 2-(4-methoxyphenyl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone (CID 124965599) is 2-(4-methoxyphenyl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-methoxyphenyl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-methoxyphenyl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone is COc1ccc(CC(=O)N2CCC[C@H](c3ccncn3)C2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone?
The InChIKey is IFXPPEZWZSPIMU-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-23-16-6-4-14(5-7-16)11-18(22)21-10-2-3-15(12-21)17-8-9-19-13-20-17/h4-9,13,15H,2-3,10-12H2,1H3/t15-/m0/s1.
What are the key properties of 2-(4-methoxyphenyl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone?
2-(4-methoxyphenyl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone has a molecular weight of 311.39 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone is sourced from PubChem (CID 124965599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).