2-(4-ethoxyphenyl)-1-[(2R)-2-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone

C25H28N4O2 — CID 92593696

IUPAC2-(4-ethoxyphenyl)-1-[(2R)-2-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone
SMILESCCOc1ccc(CC(=O)N2CCCC[C@@H]2c2nc(C)ncc2-c2ccncc2)cc1
InChIInChI=1S/C25H28N4O2/c1-3-31-21-9-7-19(8-10-21)16-24(30)29-15-5-4-6-23(29)25-22(17-27-18(2)28-25)20-11-13-26-14-12-20/h7-14,17,23H,3-6,15-16H2,1-2H3/t23-/m1/s1
InChIKeyWPBMSXWZAPEICZ-HSZRJFAPSA-N
MW416.53 g/mol
LogP4.54
Rot. Bonds6

About 2-(4-ethoxyphenyl)-1-[(2R)-2-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone

2-(4-ethoxyphenyl)-1-[(2R)-2-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone (PubChem CID 92593696) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-1-[(2R)-2-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-1-[(2R)-2-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone
PubChem CID92593696
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name2-(4-ethoxyphenyl)-1-[(2R)-2-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone
SMILESCCOc1ccc(CC(=O)N2CCCC[C@@H]2c2nc(C)ncc2-c2ccncc2)cc1
InChIInChI=1S/C25H28N4O2/c1-3-31-21-9-7-19(8-10-21)16-24(30)29-15-5-4-6-23(29)25-22(17-27-18(2)28-25)20-11-13-26-14-12-20/h7-14,17,23H,3-6,15-16H2,1-2H3/t23-/m1/s1
InChIKeyWPBMSXWZAPEICZ-HSZRJFAPSA-N
XLogP4.54
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R)-2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 92607197
2-(4-ethoxyphenyl)-1-[(2S)-2-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)piperidin-1-yl]ethanone
CID 92593691
2-(3-fluoro-4-methoxyphenyl)-1-[(2S)-2-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 92565278
1-[(2R)-2-[5-(3,4-dimethyl-1,2-oxazol-5-yl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 92593692
2-(4-ethoxyphenyl)-1-[(2R)-2-(4-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 92593684
2-(4-ethoxyphenyl)-1-[(2S)-2-(4-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 92593685
3-(4-ethoxyphenyl)-1-[2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
CID 110218288
2-(3-chloro-4-fluorophenoxy)-1-[(2S)-2-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 92565271
1-[2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 110218145
2-(4-methoxyphenyl)-1-[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 16669839
(6-methoxy-3-pyridinyl)-[(2S)-2-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 92565288
1-[(2S)-2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 92607196

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-1-[(2R)-2-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-ethoxyphenyl)-1-[(2R)-2-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone (CID 92593696) is 2-(4-ethoxyphenyl)-1-[(2R)-2-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-ethoxyphenyl)-1-[(2R)-2-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-ethoxyphenyl)-1-[(2R)-2-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone is CCOc1ccc(CC(=O)N2CCCC[C@@H]2c2nc(C)ncc2-c2ccncc2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-1-[(2R)-2-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone?
The InChIKey is WPBMSXWZAPEICZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-3-31-21-9-7-19(8-10-21)16-24(30)29-15-5-4-6-23(29)25-22(17-27-18(2)28-25)20-11-13-26-14-12-20/h7-14,17,23H,3-6,15-16H2,1-2H3/t23-/m1/s1.
What are the key properties of 2-(4-ethoxyphenyl)-1-[(2R)-2-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone?
2-(4-ethoxyphenyl)-1-[(2R)-2-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone has a molecular weight of 416.53 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-1-[(2R)-2-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 92593696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).