5-butan-2-yl-2-piperidin-1-yl-1H-pyrimidin-6-one

C13H21N3O — CID 139525587

IUPAC5-butan-2-yl-2-piperidin-1-yl-1H-pyrimidin-6-one
SMILESCCC(C)c1cnc(N2CCCCC2)[nH]c1=O
InChIInChI=1S/C13H21N3O/c1-3-10(2)11-9-14-13(15-12(11)17)16-7-5-4-6-8-16/h9-10H,3-8H2,1-2H3,(H,14,15,17)
InChIKeyXYTMENCXDKHJRV-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.27
Rot. Bonds3

About 5-butan-2-yl-2-piperidin-1-yl-1H-pyrimidin-6-one

5-butan-2-yl-2-piperidin-1-yl-1H-pyrimidin-6-one (PubChem CID 139525587) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 5-butan-2-yl-2-piperidin-1-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-butan-2-yl-2-piperidin-1-yl-1H-pyrimidin-6-one
PubChem CID139525587
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name5-butan-2-yl-2-piperidin-1-yl-1H-pyrimidin-6-one
SMILESCCC(C)c1cnc(N2CCCCC2)[nH]c1=O
InChIInChI=1S/C13H21N3O/c1-3-10(2)11-9-14-13(15-12(11)17)16-7-5-4-6-8-16/h9-10H,3-8H2,1-2H3,(H,14,15,17)
InChIKeyXYTMENCXDKHJRV-UHFFFAOYSA-N
XLogP2.27
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-2-piperidin-1-yl-1H-pyrimidin-6-one?
The IUPAC name of 5-butan-2-yl-2-piperidin-1-yl-1H-pyrimidin-6-one (CID 139525587) is 5-butan-2-yl-2-piperidin-1-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-butan-2-yl-2-piperidin-1-yl-1H-pyrimidin-6-one?
The canonical SMILES for 5-butan-2-yl-2-piperidin-1-yl-1H-pyrimidin-6-one is CCC(C)c1cnc(N2CCCCC2)[nH]c1=O.
What is the InChIKey of 5-butan-2-yl-2-piperidin-1-yl-1H-pyrimidin-6-one?
The InChIKey is XYTMENCXDKHJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-3-10(2)11-9-14-13(15-12(11)17)16-7-5-4-6-8-16/h9-10H,3-8H2,1-2H3,(H,14,15,17).
What are the key properties of 5-butan-2-yl-2-piperidin-1-yl-1H-pyrimidin-6-one?
5-butan-2-yl-2-piperidin-1-yl-1H-pyrimidin-6-one has a molecular weight of 235.33 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-2-piperidin-1-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 139525587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).