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

C18H21N3O2 — CID 124971378

IUPAC2-(2-methoxyphenyl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone
SMILESCOc1ccccc1CC(=O)N1CCC[C@H](c2ccncn2)C1
InChIInChI=1S/C18H21N3O2/c1-23-17-7-3-2-5-14(17)11-18(22)21-10-4-6-15(12-21)16-8-9-19-13-20-16/h2-3,5,7-9,13,15H,4,6,10-12H2,1H3/t15-/m0/s1
InChIKeyJWBVLPGSAQNBSG-HNNXBMFYSA-N
MW311.38 g/mol
LogP2.43
Rot. Bonds4

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

2-(2-methoxyphenyl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone (PubChem CID 124971378) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone
PubChem CID124971378
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name2-(2-methoxyphenyl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone
SMILESCOc1ccccc1CC(=O)N1CCC[C@H](c2ccncn2)C1
InChIInChI=1S/C18H21N3O2/c1-23-17-7-3-2-5-14(17)11-18(22)21-10-4-6-15(12-21)16-8-9-19-13-20-16/h2-3,5,7-9,13,15H,4,6,10-12H2,1H3/t15-/m0/s1
InChIKeyJWBVLPGSAQNBSG-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 ≤ 500311.38
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methoxy-5-methylphenyl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone
CID 124956873
2-(4-methoxyphenyl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone
CID 124965599
1-(3-pyrimidin-4-ylpiperidin-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone
CID 90649172
2-(2-methoxyphenyl)-1-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]ethanone
CID 96514522
[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methanone
CID 126440128
4-phenoxy-1-(3-pyrimidin-4-ylpiperidin-1-yl)butan-1-one
CID 90651078
2-(2-methoxyphenyl)-1-[3-(pyridin-2-ylmethyl)piperidin-1-yl]ethanone
CID 175652372
[4-(3-methoxy-2-pyridinyl)phenyl]-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methanone
CID 126448387
2-[2-[(3S)-1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]imidazol-1-yl]acetamide
CID 97282167
2-[2-[(3R)-1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]imidazol-1-yl]acetamide
CID 97282168
2-(2-methoxyphenyl)-1-[3-(1H-pyrrolo[3,2-b]pyridin-2-yl)piperidin-1-yl]ethanone
CID 110236396
1-(3-pyrimidin-4-ylpiperidin-1-yl)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 110114925

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone?
The IUPAC name of 2-(2-methoxyphenyl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone (CID 124971378) is 2-(2-methoxyphenyl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-methoxyphenyl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-(2-methoxyphenyl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone is COc1ccccc1CC(=O)N1CCC[C@H](c2ccncn2)C1.
What is the InChIKey of 2-(2-methoxyphenyl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone?
The InChIKey is JWBVLPGSAQNBSG-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-23-17-7-3-2-5-14(17)11-18(22)21-10-4-6-15(12-21)16-8-9-19-13-20-16/h2-3,5,7-9,13,15H,4,6,10-12H2,1H3/t15-/m0/s1.
What are the key properties of 2-(2-methoxyphenyl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone?
2-(2-methoxyphenyl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone has a molecular weight of 311.38 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-(2-methoxyphenyl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone is sourced from PubChem (CID 124971378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).