1-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-4-phenyl-5-pyrimidin-5-ylpyridin-2-one

C31H32N4O3 — CID 139347108

IUPAC1-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-4-phenyl-5-pyrimidin-5-ylpyridin-2-one
SMILESCC(CC(=O)N1CCC(O)(Cn2cc(-c3cncnc3)c(-c3ccccc3)cc2=O)CC1)c1ccccc1
InChIInChI=1S/C31H32N4O3/c1-23(24-8-4-2-5-9-24)16-29(36)34-14-12-31(38,13-15-34)21-35-20-28(26-18-32-22-33-19-26)27(17-30(35)37)25-10-6-3-7-11-25/h2-11,17-20,22-23,38H,12-16,21H2,1H3
InChIKeyFKZBRPBIASGKPY-UHFFFAOYSA-N
MW508.62 g/mol
LogP4.52
Rot. Bonds7

About 1-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-4-phenyl-5-pyrimidin-5-ylpyridin-2-one

1-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-4-phenyl-5-pyrimidin-5-ylpyridin-2-one (PubChem CID 139347108) has the molecular formula C31H32N4O3 and a molecular weight of 508.62 g/mol. Its IUPAC name is 1-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-4-phenyl-5-pyrimidin-5-ylpyridin-2-one.

Molecular Properties

Compound Name1-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-4-phenyl-5-pyrimidin-5-ylpyridin-2-one
PubChem CID139347108
Molecular FormulaC31H32N4O3
Molecular Weight508.62 g/mol
Exact Mass508.25
IUPAC Name1-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-4-phenyl-5-pyrimidin-5-ylpyridin-2-one
SMILESCC(CC(=O)N1CCC(O)(Cn2cc(-c3cncnc3)c(-c3ccccc3)cc2=O)CC1)c1ccccc1
InChIInChI=1S/C31H32N4O3/c1-23(24-8-4-2-5-9-24)16-29(36)34-14-12-31(38,13-15-34)21-35-20-28(26-18-32-22-33-19-26)27(17-30(35)37)25-10-6-3-7-11-25/h2-11,17-20,22-23,38H,12-16,21H2,1H3
InChIKeyFKZBRPBIASGKPY-UHFFFAOYSA-N
XLogP4.52
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-(pyrimidin-5-yl)benzyl)-N-(2-(dibutylamino)ethyl)-4-pentylbenzamide
CID 11785613
((3S,4S)-3-((4-(allyl(pyrimidin-2-yl)amino)piperidin-1-yl)methyl)-4-phenylpyrrolidin-1-yl)(cyclohexyl)methanone
CID 505875
2-[4-(2-Phenylbutanoyl)-1-piperazinyl]pyrimidine
CID 2970650
US11053213, Example 130
CID 134218528
US11053213, Example 103
CID 134218510
[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3S,5R)-4-hydroxy-3,5-dimethyl-4-pyrimidin-5-ylpiperidin-1-yl]methanone;dihydrochloride
CID 49861350
N-[4-(dimethylamino)benzyl]-4-(2-ethyl-1,3-thiazol-4-yl)benzamide
CID 53010274
N-butyl-N-ethyl-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 53010280
N-cyclohexyl-1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide
CID 53010300
1-[4-(4-{4-[3-(3-Fluorophenyl)-1,2,4-oxadiazol-5-yl]benzoyl}piperazin-1-yl)phenyl]ethanone
CID 53035574
CID 53035577
CID 53035577
1-Ethyl-8-(5-methylpyrimidin-2-yl)-4-phenyl-1,8-diazaspiro[4.5]decan-2-one
CID 118738924

Frequently Asked Questions

What is the IUPAC name of 1-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-4-phenyl-5-pyrimidin-5-ylpyridin-2-one?
The IUPAC name of 1-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-4-phenyl-5-pyrimidin-5-ylpyridin-2-one (CID 139347108) is 1-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-4-phenyl-5-pyrimidin-5-ylpyridin-2-one.
What is the SMILES notation for 1-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-4-phenyl-5-pyrimidin-5-ylpyridin-2-one?
The canonical SMILES for 1-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-4-phenyl-5-pyrimidin-5-ylpyridin-2-one is CC(CC(=O)N1CCC(O)(Cn2cc(-c3cncnc3)c(-c3ccccc3)cc2=O)CC1)c1ccccc1.
What is the InChIKey of 1-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-4-phenyl-5-pyrimidin-5-ylpyridin-2-one?
The InChIKey is FKZBRPBIASGKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O3/c1-23(24-8-4-2-5-9-24)16-29(36)34-14-12-31(38,13-15-34)21-35-20-28(26-18-32-22-33-19-26)27(17-30(35)37)25-10-6-3-7-11-25/h2-11,17-20,22-23,38H,12-16,21H2,1H3.
What are the key properties of 1-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-4-phenyl-5-pyrimidin-5-ylpyridin-2-one?
1-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-4-phenyl-5-pyrimidin-5-ylpyridin-2-one has a molecular weight of 508.62 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-4-phenyl-5-pyrimidin-5-ylpyridin-2-one is sourced from PubChem (CID 139347108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).