3-[[1-(4-methylcyclohexanecarbonyl)piperidin-4-yl]methyl]pyrimidin-4-one

C18H27N3O2 — CID 126944771

IUPAC3-[[1-(4-methylcyclohexanecarbonyl)piperidin-4-yl]methyl]pyrimidin-4-one
SMILESCC1CCC(C(=O)N2CCC(Cn3cnccc3=O)CC2)CC1
InChIInChI=1S/C18H27N3O2/c1-14-2-4-16(5-3-14)18(23)20-10-7-15(8-11-20)12-21-13-19-9-6-17(21)22/h6,9,13-16H,2-5,7-8,10-12H2,1H3
InChIKeySTNKJNYEZDYVKY-UHFFFAOYSA-N
MW317.43 g/mol
LogP2.31
Rot. Bonds3

About 3-[[1-(4-methylcyclohexanecarbonyl)piperidin-4-yl]methyl]pyrimidin-4-one

3-[[1-(4-methylcyclohexanecarbonyl)piperidin-4-yl]methyl]pyrimidin-4-one (PubChem CID 126944771) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 3-[[1-(4-methylcyclohexanecarbonyl)piperidin-4-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(4-methylcyclohexanecarbonyl)piperidin-4-yl]methyl]pyrimidin-4-one
PubChem CID126944771
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name3-[[1-(4-methylcyclohexanecarbonyl)piperidin-4-yl]methyl]pyrimidin-4-one
SMILESCC1CCC(C(=O)N2CCC(Cn3cnccc3=O)CC2)CC1
InChIInChI=1S/C18H27N3O2/c1-14-2-4-16(5-3-14)18(23)20-10-7-15(8-11-20)12-21-13-19-9-6-17(21)22/h6,9,13-16H,2-5,7-8,10-12H2,1H3
InChIKeySTNKJNYEZDYVKY-UHFFFAOYSA-N
XLogP2.31
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-methylcyclohexanecarbonyl)piperidin-4-yl]methyl]pyrimidin-4-one?
The IUPAC name of 3-[[1-(4-methylcyclohexanecarbonyl)piperidin-4-yl]methyl]pyrimidin-4-one (CID 126944771) is 3-[[1-(4-methylcyclohexanecarbonyl)piperidin-4-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 3-[[1-(4-methylcyclohexanecarbonyl)piperidin-4-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 3-[[1-(4-methylcyclohexanecarbonyl)piperidin-4-yl]methyl]pyrimidin-4-one is CC1CCC(C(=O)N2CCC(Cn3cnccc3=O)CC2)CC1.
What is the InChIKey of 3-[[1-(4-methylcyclohexanecarbonyl)piperidin-4-yl]methyl]pyrimidin-4-one?
The InChIKey is STNKJNYEZDYVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-14-2-4-16(5-3-14)18(23)20-10-7-15(8-11-20)12-21-13-19-9-6-17(21)22/h6,9,13-16H,2-5,7-8,10-12H2,1H3.
What are the key properties of 3-[[1-(4-methylcyclohexanecarbonyl)piperidin-4-yl]methyl]pyrimidin-4-one?
3-[[1-(4-methylcyclohexanecarbonyl)piperidin-4-yl]methyl]pyrimidin-4-one has a molecular weight of 317.43 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-methylcyclohexanecarbonyl)piperidin-4-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 126944771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).