3-[[1-(3-cyclohexylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-pyrimidin-5-ylpyrimidin-4-one

C25H35N5O3 — CID 134218529

IUPAC3-[[1-(3-cyclohexylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-pyrimidin-5-ylpyrimidin-4-one
SMILESCC1(C)CN(C(=O)CCC2CCCCC2)CCC1(O)Cn1cnc(-c2cncnc2)cc1=O
InChIInChI=1S/C25H35N5O3/c1-24(2)15-29(22(31)9-8-19-6-4-3-5-7-19)11-10-25(24,33)16-30-18-28-21(12-23(30)32)20-13-26-17-27-14-20/h12-14,17-19,33H,3-11,15-16H2,1-2H3
InChIKeyPGLGIMCDACISSW-UHFFFAOYSA-N
MW453.59 g/mol
LogP3.05
Rot. Bonds6

About 3-[[1-(3-cyclohexylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-pyrimidin-5-ylpyrimidin-4-one

3-[[1-(3-cyclohexylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-pyrimidin-5-ylpyrimidin-4-one (PubChem CID 134218529) has the molecular formula C25H35N5O3 and a molecular weight of 453.59 g/mol. Its IUPAC name is 3-[[1-(3-cyclohexylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-pyrimidin-5-ylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(3-cyclohexylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-pyrimidin-5-ylpyrimidin-4-one
PubChem CID134218529
Molecular FormulaC25H35N5O3
Molecular Weight453.59 g/mol
Exact Mass453.27
IUPAC Name3-[[1-(3-cyclohexylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-pyrimidin-5-ylpyrimidin-4-one
SMILESCC1(C)CN(C(=O)CCC2CCCCC2)CCC1(O)Cn1cnc(-c2cncnc2)cc1=O
InChIInChI=1S/C25H35N5O3/c1-24(2)15-29(22(31)9-8-19-6-4-3-5-7-19)11-10-25(24,33)16-30-18-28-21(12-23(30)32)20-13-26-17-27-14-20/h12-14,17-19,33H,3-11,15-16H2,1-2H3
InChIKeyPGLGIMCDACISSW-UHFFFAOYSA-N
XLogP3.05
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[[1-(3-cyclohexylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-pyrimidin-5-ylpyrimidin-4-one with MolForge

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Related Compounds

US11053213, Example 130
CID 134218528
US11053213, Example 103
CID 134218510
3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-pyrimidin-5-ylpyrimidin-4-one
CID 134451194
3-[[4-Hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-6-pyrimidin-5-ylpyrimidin-4-one
CID 134451237
3-[[1-(3-Cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-pyrimidin-5-ylpyrimidin-4-one
CID 139346906
1-[[4-Hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-4-phenyl-5-pyrimidin-5-ylpyridin-2-one
CID 139347108
3-[[4-Hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-pyrimidin-5-ylpyrimidin-4-one
CID 139414700

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-cyclohexylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-pyrimidin-5-ylpyrimidin-4-one?
The IUPAC name of 3-[[1-(3-cyclohexylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-pyrimidin-5-ylpyrimidin-4-one (CID 134218529) is 3-[[1-(3-cyclohexylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-pyrimidin-5-ylpyrimidin-4-one.
What is the SMILES notation for 3-[[1-(3-cyclohexylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-pyrimidin-5-ylpyrimidin-4-one?
The canonical SMILES for 3-[[1-(3-cyclohexylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-pyrimidin-5-ylpyrimidin-4-one is CC1(C)CN(C(=O)CCC2CCCCC2)CCC1(O)Cn1cnc(-c2cncnc2)cc1=O.
What is the InChIKey of 3-[[1-(3-cyclohexylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-pyrimidin-5-ylpyrimidin-4-one?
The InChIKey is PGLGIMCDACISSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O3/c1-24(2)15-29(22(31)9-8-19-6-4-3-5-7-19)11-10-25(24,33)16-30-18-28-21(12-23(30)32)20-13-26-17-27-14-20/h12-14,17-19,33H,3-11,15-16H2,1-2H3.
What are the key properties of 3-[[1-(3-cyclohexylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-pyrimidin-5-ylpyrimidin-4-one?
3-[[1-(3-cyclohexylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-pyrimidin-5-ylpyrimidin-4-one has a molecular weight of 453.59 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-cyclohexylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-pyrimidin-5-ylpyrimidin-4-one is sourced from PubChem (CID 134218529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).