3-[(1-cyclohexylpiperidin-4-yl)methyl]-5-methylpyrimidin-4-one

C17H27N3O — CID 126940717

IUPAC3-[(1-cyclohexylpiperidin-4-yl)methyl]-5-methylpyrimidin-4-one
SMILESCc1cncn(CC2CCN(C3CCCCC3)CC2)c1=O
InChIInChI=1S/C17H27N3O/c1-14-11-18-13-20(17(14)21)12-15-7-9-19(10-8-15)16-5-3-2-4-6-16/h11,13,15-16H,2-10,12H2,1H3
InChIKeyVFRZELIHDNPZBJ-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.60
Rot. Bonds3

About 3-[(1-cyclohexylpiperidin-4-yl)methyl]-5-methylpyrimidin-4-one

3-[(1-cyclohexylpiperidin-4-yl)methyl]-5-methylpyrimidin-4-one (PubChem CID 126940717) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 3-[(1-cyclohexylpiperidin-4-yl)methyl]-5-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(1-cyclohexylpiperidin-4-yl)methyl]-5-methylpyrimidin-4-one
PubChem CID126940717
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name3-[(1-cyclohexylpiperidin-4-yl)methyl]-5-methylpyrimidin-4-one
SMILESCc1cncn(CC2CCN(C3CCCCC3)CC2)c1=O
InChIInChI=1S/C17H27N3O/c1-14-11-18-13-20(17(14)21)12-15-7-9-19(10-8-15)16-5-3-2-4-6-16/h11,13,15-16H,2-10,12H2,1H3
InChIKeyVFRZELIHDNPZBJ-UHFFFAOYSA-N
XLogP2.60
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-cyclohexylpiperidin-4-yl)methyl]-5-methylpyrimidin-4-one?
The IUPAC name of 3-[(1-cyclohexylpiperidin-4-yl)methyl]-5-methylpyrimidin-4-one (CID 126940717) is 3-[(1-cyclohexylpiperidin-4-yl)methyl]-5-methylpyrimidin-4-one.
What is the SMILES notation for 3-[(1-cyclohexylpiperidin-4-yl)methyl]-5-methylpyrimidin-4-one?
The canonical SMILES for 3-[(1-cyclohexylpiperidin-4-yl)methyl]-5-methylpyrimidin-4-one is Cc1cncn(CC2CCN(C3CCCCC3)CC2)c1=O.
What is the InChIKey of 3-[(1-cyclohexylpiperidin-4-yl)methyl]-5-methylpyrimidin-4-one?
The InChIKey is VFRZELIHDNPZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-14-11-18-13-20(17(14)21)12-15-7-9-19(10-8-15)16-5-3-2-4-6-16/h11,13,15-16H,2-10,12H2,1H3.
What are the key properties of 3-[(1-cyclohexylpiperidin-4-yl)methyl]-5-methylpyrimidin-4-one?
3-[(1-cyclohexylpiperidin-4-yl)methyl]-5-methylpyrimidin-4-one has a molecular weight of 289.42 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-cyclohexylpiperidin-4-yl)methyl]-5-methylpyrimidin-4-one is sourced from PubChem (CID 126940717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).