3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-pyrimidin-5-ylpyrimidin-4-one

C24H27N5O3 — CID 134451194

IUPAC3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-pyrimidin-5-ylpyrimidin-4-one
SMILESC[C@H](CC(=O)N1CCC(O)(Cn2cnc(-c3cncnc3)cc2=O)CC1)c1ccccc1
InChIInChI=1S/C24H27N5O3/c1-18(19-5-3-2-4-6-19)11-22(30)28-9-7-24(32,8-10-28)15-29-17-27-21(12-23(29)31)20-13-25-16-26-14-20/h2-6,12-14,16-18,32H,7-11,15H2,1H3/t18-/m1/s1
InChIKeyBXIZPEHQJZFTLP-GOSISDBHSA-N
MW433.51 g/mol
LogP2.25
Rot. Bonds6

About 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-pyrimidin-5-ylpyrimidin-4-one

3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-pyrimidin-5-ylpyrimidin-4-one (PubChem CID 134451194) has the molecular formula C24H27N5O3 and a molecular weight of 433.51 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-pyrimidin-5-ylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-pyrimidin-5-ylpyrimidin-4-one
PubChem CID134451194
Molecular FormulaC24H27N5O3
Molecular Weight433.51 g/mol
Exact Mass433.21
IUPAC Name3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-pyrimidin-5-ylpyrimidin-4-one
SMILESC[C@H](CC(=O)N1CCC(O)(Cn2cnc(-c3cncnc3)cc2=O)CC1)c1ccccc1
InChIInChI=1S/C24H27N5O3/c1-18(19-5-3-2-4-6-19)11-22(30)28-9-7-24(32,8-10-28)15-29-17-27-21(12-23(29)31)20-13-25-16-26-14-20/h2-6,12-14,16-18,32H,7-11,15H2,1H3/t18-/m1/s1
InChIKeyBXIZPEHQJZFTLP-GOSISDBHSA-N
XLogP2.25
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

((3S,4S)-3-((4-(allyl(pyrimidin-2-yl)amino)piperidin-1-yl)methyl)-4-phenylpyrrolidin-1-yl)(cyclohexyl)methanone
CID 505875
1-methyl-6-(3-phenylpiperidin-1-yl)-4-(pyrimidin-4-yl)pyridin-2(1H)-one
CID 53318413
2-[4-(2-Phenylbutanoyl)-1-piperazinyl]pyrimidine
CID 2970650
N-hydroxy-2-[[4-methyl-1-[(2R)-2-phenylpropanoyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide
CID 118005706
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-cyclohexyl-1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide
CID 53010300
2-Phenyl-1-(4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethanone
CID 97450987
1-Ethyl-3-phenyl-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decan-2-one
CID 118738772
1-Ethyl-8-(5-methylpyrimidin-2-yl)-4-phenyl-1,8-diazaspiro[4.5]decan-2-one
CID 118738924
1-Methyl-8-(5-methylpyrimidin-2-yl)-4-phenyl-1,8-diazaspiro[4.5]decan-2-one
CID 118738925

Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-pyrimidin-5-ylpyrimidin-4-one?
The IUPAC name of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-pyrimidin-5-ylpyrimidin-4-one (CID 134451194) is 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-pyrimidin-5-ylpyrimidin-4-one.
What is the SMILES notation for 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-pyrimidin-5-ylpyrimidin-4-one?
The canonical SMILES for 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-pyrimidin-5-ylpyrimidin-4-one is C[C@H](CC(=O)N1CCC(O)(Cn2cnc(-c3cncnc3)cc2=O)CC1)c1ccccc1.
What is the InChIKey of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-pyrimidin-5-ylpyrimidin-4-one?
The InChIKey is BXIZPEHQJZFTLP-GOSISDBHSA-N. The full InChI is InChI=1S/C24H27N5O3/c1-18(19-5-3-2-4-6-19)11-22(30)28-9-7-24(32,8-10-28)15-29-17-27-21(12-23(29)31)20-13-25-16-26-14-20/h2-6,12-14,16-18,32H,7-11,15H2,1H3/t18-/m1/s1.
What are the key properties of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-pyrimidin-5-ylpyrimidin-4-one?
3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-pyrimidin-5-ylpyrimidin-4-one has a molecular weight of 433.51 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-pyrimidin-5-ylpyrimidin-4-one is sourced from PubChem (CID 134451194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).