3-[(4-hydroxy-1,3,3-trimethylpiperidin-4-yl)methyl]-6-(1H-pyrazol-4-yl)pyrimidin-4-one

C16H23N5O2 — CID 134218900

IUPAC3-[(4-hydroxy-1,3,3-trimethylpiperidin-4-yl)methyl]-6-(1H-pyrazol-4-yl)pyrimidin-4-one
SMILESCN1CCC(O)(Cn2cnc(-c3cn[nH]c3)cc2=O)C(C)(C)C1
InChIInChI=1S/C16H23N5O2/c1-15(2)9-20(3)5-4-16(15,23)10-21-11-17-13(6-14(21)22)12-7-18-19-8-12/h6-8,11,23H,4-5,9-10H2,1-3H3,(H,18,19)
InChIKeyIJRZGNBPUMIEBQ-UHFFFAOYSA-N
MW317.39 g/mol
LogP0.73
Rot. Bonds3

About 3-[(4-hydroxy-1,3,3-trimethylpiperidin-4-yl)methyl]-6-(1H-pyrazol-4-yl)pyrimidin-4-one

3-[(4-hydroxy-1,3,3-trimethylpiperidin-4-yl)methyl]-6-(1H-pyrazol-4-yl)pyrimidin-4-one (PubChem CID 134218900) has the molecular formula C16H23N5O2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 3-[(4-hydroxy-1,3,3-trimethylpiperidin-4-yl)methyl]-6-(1H-pyrazol-4-yl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[(4-hydroxy-1,3,3-trimethylpiperidin-4-yl)methyl]-6-(1H-pyrazol-4-yl)pyrimidin-4-one
PubChem CID134218900
Molecular FormulaC16H23N5O2
Molecular Weight317.39 g/mol
Exact Mass317.19
IUPAC Name3-[(4-hydroxy-1,3,3-trimethylpiperidin-4-yl)methyl]-6-(1H-pyrazol-4-yl)pyrimidin-4-one
SMILESCN1CCC(O)(Cn2cnc(-c3cn[nH]c3)cc2=O)C(C)(C)C1
InChIInChI=1S/C16H23N5O2/c1-15(2)9-20(3)5-4-16(15,23)10-21-11-17-13(6-14(21)22)12-7-18-19-8-12/h6-8,11,23H,4-5,9-10H2,1-3H3,(H,18,19)
InChIKeyIJRZGNBPUMIEBQ-UHFFFAOYSA-N
XLogP0.73
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

US11053213, Example 132
CID 134218902
3-[[1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(1H-pyrazol-4-yl)pyrimidin-4-one
CID 139346916

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxy-1,3,3-trimethylpiperidin-4-yl)methyl]-6-(1H-pyrazol-4-yl)pyrimidin-4-one?
The IUPAC name of 3-[(4-hydroxy-1,3,3-trimethylpiperidin-4-yl)methyl]-6-(1H-pyrazol-4-yl)pyrimidin-4-one (CID 134218900) is 3-[(4-hydroxy-1,3,3-trimethylpiperidin-4-yl)methyl]-6-(1H-pyrazol-4-yl)pyrimidin-4-one.
What is the SMILES notation for 3-[(4-hydroxy-1,3,3-trimethylpiperidin-4-yl)methyl]-6-(1H-pyrazol-4-yl)pyrimidin-4-one?
The canonical SMILES for 3-[(4-hydroxy-1,3,3-trimethylpiperidin-4-yl)methyl]-6-(1H-pyrazol-4-yl)pyrimidin-4-one is CN1CCC(O)(Cn2cnc(-c3cn[nH]c3)cc2=O)C(C)(C)C1.
What is the InChIKey of 3-[(4-hydroxy-1,3,3-trimethylpiperidin-4-yl)methyl]-6-(1H-pyrazol-4-yl)pyrimidin-4-one?
The InChIKey is IJRZGNBPUMIEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2/c1-15(2)9-20(3)5-4-16(15,23)10-21-11-17-13(6-14(21)22)12-7-18-19-8-12/h6-8,11,23H,4-5,9-10H2,1-3H3,(H,18,19).
What are the key properties of 3-[(4-hydroxy-1,3,3-trimethylpiperidin-4-yl)methyl]-6-(1H-pyrazol-4-yl)pyrimidin-4-one?
3-[(4-hydroxy-1,3,3-trimethylpiperidin-4-yl)methyl]-6-(1H-pyrazol-4-yl)pyrimidin-4-one has a molecular weight of 317.39 g/mol, XLogP of 0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxy-1,3,3-trimethylpiperidin-4-yl)methyl]-6-(1H-pyrazol-4-yl)pyrimidin-4-one is sourced from PubChem (CID 134218900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).