5-benzyl-6-(4-hydroxypiperidin-1-yl)-3-methyl-1H-pyrimidine-2,4-dione

C17H21N3O3 — CID 3954521

IUPAC5-benzyl-6-(4-hydroxypiperidin-1-yl)-3-methyl-1H-pyrimidine-2,4-dione
SMILESCn1c(=O)[nH]c(N2CCC(O)CC2)c(Cc2ccccc2)c1=O
InChIInChI=1S/C17H21N3O3/c1-19-16(22)14(11-12-5-3-2-4-6-12)15(18-17(19)23)20-9-7-13(21)8-10-20/h2-6,13,21H,7-11H2,1H3,(H,18,23)
InChIKeyPAOVUBYPEUTTNO-UHFFFAOYSA-N
MW315.37 g/mol
LogP0.63
Rot. Bonds3

About 5-benzyl-6-(4-hydroxypiperidin-1-yl)-3-methyl-1H-pyrimidine-2,4-dione

5-benzyl-6-(4-hydroxypiperidin-1-yl)-3-methyl-1H-pyrimidine-2,4-dione (PubChem CID 3954521) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 5-benzyl-6-(4-hydroxypiperidin-1-yl)-3-methyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-benzyl-6-(4-hydroxypiperidin-1-yl)-3-methyl-1H-pyrimidine-2,4-dione
PubChem CID3954521
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name5-benzyl-6-(4-hydroxypiperidin-1-yl)-3-methyl-1H-pyrimidine-2,4-dione
SMILESCn1c(=O)[nH]c(N2CCC(O)CC2)c(Cc2ccccc2)c1=O
InChIInChI=1S/C17H21N3O3/c1-19-16(22)14(11-12-5-3-2-4-6-12)15(18-17(19)23)20-9-7-13(21)8-10-20/h2-6,13,21H,7-11H2,1H3,(H,18,23)
InChIKeyPAOVUBYPEUTTNO-UHFFFAOYSA-N
XLogP0.63
TPSA78.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-6-(4-hydroxypiperidin-1-yl)-3-methyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-benzyl-6-(4-hydroxypiperidin-1-yl)-3-methyl-1H-pyrimidine-2,4-dione (CID 3954521) is 5-benzyl-6-(4-hydroxypiperidin-1-yl)-3-methyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-benzyl-6-(4-hydroxypiperidin-1-yl)-3-methyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-benzyl-6-(4-hydroxypiperidin-1-yl)-3-methyl-1H-pyrimidine-2,4-dione is Cn1c(=O)[nH]c(N2CCC(O)CC2)c(Cc2ccccc2)c1=O.
What is the InChIKey of 5-benzyl-6-(4-hydroxypiperidin-1-yl)-3-methyl-1H-pyrimidine-2,4-dione?
The InChIKey is PAOVUBYPEUTTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-19-16(22)14(11-12-5-3-2-4-6-12)15(18-17(19)23)20-9-7-13(21)8-10-20/h2-6,13,21H,7-11H2,1H3,(H,18,23).
What are the key properties of 5-benzyl-6-(4-hydroxypiperidin-1-yl)-3-methyl-1H-pyrimidine-2,4-dione?
5-benzyl-6-(4-hydroxypiperidin-1-yl)-3-methyl-1H-pyrimidine-2,4-dione has a molecular weight of 315.37 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-6-(4-hydroxypiperidin-1-yl)-3-methyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 3954521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).