3-[[1-(2-cyclopentylacetyl)piperidin-4-yl]methyl]-5-methylpyrimidin-4-one

C18H27N3O2 — CID 126940586

IUPAC3-[[1-(2-cyclopentylacetyl)piperidin-4-yl]methyl]-5-methylpyrimidin-4-one
SMILESCc1cncn(CC2CCN(C(=O)CC3CCCC3)CC2)c1=O
InChIInChI=1S/C18H27N3O2/c1-14-11-19-13-21(18(14)23)12-16-6-8-20(9-7-16)17(22)10-15-4-2-3-5-15/h11,13,15-16H,2-10,12H2,1H3
InChIKeyJBTKDIGNVKWFDK-UHFFFAOYSA-N
MW317.43 g/mol
LogP2.37
Rot. Bonds4

About 3-[[1-(2-cyclopentylacetyl)piperidin-4-yl]methyl]-5-methylpyrimidin-4-one

3-[[1-(2-cyclopentylacetyl)piperidin-4-yl]methyl]-5-methylpyrimidin-4-one (PubChem CID 126940586) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 3-[[1-(2-cyclopentylacetyl)piperidin-4-yl]methyl]-5-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(2-cyclopentylacetyl)piperidin-4-yl]methyl]-5-methylpyrimidin-4-one
PubChem CID126940586
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name3-[[1-(2-cyclopentylacetyl)piperidin-4-yl]methyl]-5-methylpyrimidin-4-one
SMILESCc1cncn(CC2CCN(C(=O)CC3CCCC3)CC2)c1=O
InChIInChI=1S/C18H27N3O2/c1-14-11-19-13-21(18(14)23)12-16-6-8-20(9-7-16)17(22)10-15-4-2-3-5-15/h11,13,15-16H,2-10,12H2,1H3
InChIKeyJBTKDIGNVKWFDK-UHFFFAOYSA-N
XLogP2.37
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-cyclopentylacetyl)piperidin-4-yl]methyl]-5-methylpyrimidin-4-one?
The IUPAC name of 3-[[1-(2-cyclopentylacetyl)piperidin-4-yl]methyl]-5-methylpyrimidin-4-one (CID 126940586) is 3-[[1-(2-cyclopentylacetyl)piperidin-4-yl]methyl]-5-methylpyrimidin-4-one.
What is the SMILES notation for 3-[[1-(2-cyclopentylacetyl)piperidin-4-yl]methyl]-5-methylpyrimidin-4-one?
The canonical SMILES for 3-[[1-(2-cyclopentylacetyl)piperidin-4-yl]methyl]-5-methylpyrimidin-4-one is Cc1cncn(CC2CCN(C(=O)CC3CCCC3)CC2)c1=O.
What is the InChIKey of 3-[[1-(2-cyclopentylacetyl)piperidin-4-yl]methyl]-5-methylpyrimidin-4-one?
The InChIKey is JBTKDIGNVKWFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-14-11-19-13-21(18(14)23)12-16-6-8-20(9-7-16)17(22)10-15-4-2-3-5-15/h11,13,15-16H,2-10,12H2,1H3.
What are the key properties of 3-[[1-(2-cyclopentylacetyl)piperidin-4-yl]methyl]-5-methylpyrimidin-4-one?
3-[[1-(2-cyclopentylacetyl)piperidin-4-yl]methyl]-5-methylpyrimidin-4-one has a molecular weight of 317.43 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-cyclopentylacetyl)piperidin-4-yl]methyl]-5-methylpyrimidin-4-one is sourced from PubChem (CID 126940586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).