4-(piperidin-1-ylmethyl)-2-propan-2-yl-1H-pyrimidin-6-one

C13H21N3O — CID 135472879

IUPAC4-(piperidin-1-ylmethyl)-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(CN2CCCCC2)cc(=O)[nH]1
InChIInChI=1S/C13H21N3O/c1-10(2)13-14-11(8-12(17)15-13)9-16-6-4-3-5-7-16/h8,10H,3-7,9H2,1-2H3,(H,14,15,17)
InChIKeyXCGDCAOQZGUEPL-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.88
Rot. Bonds3

About 4-(piperidin-1-ylmethyl)-2-propan-2-yl-1H-pyrimidin-6-one

4-(piperidin-1-ylmethyl)-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 135472879) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 4-(piperidin-1-ylmethyl)-2-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(piperidin-1-ylmethyl)-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID135472879
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name4-(piperidin-1-ylmethyl)-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(CN2CCCCC2)cc(=O)[nH]1
InChIInChI=1S/C13H21N3O/c1-10(2)13-14-11(8-12(17)15-13)9-16-6-4-3-5-7-16/h8,10H,3-7,9H2,1-2H3,(H,14,15,17)
InChIKeyXCGDCAOQZGUEPL-UHFFFAOYSA-N
XLogP1.88
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 ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(piperidin-1-ylmethyl)-2-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-(piperidin-1-ylmethyl)-2-propan-2-yl-1H-pyrimidin-6-one (CID 135472879) is 4-(piperidin-1-ylmethyl)-2-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(piperidin-1-ylmethyl)-2-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(piperidin-1-ylmethyl)-2-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1nc(CN2CCCCC2)cc(=O)[nH]1.
What is the InChIKey of 4-(piperidin-1-ylmethyl)-2-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is XCGDCAOQZGUEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-10(2)13-14-11(8-12(17)15-13)9-16-6-4-3-5-7-16/h8,10H,3-7,9H2,1-2H3,(H,14,15,17).
What are the key properties of 4-(piperidin-1-ylmethyl)-2-propan-2-yl-1H-pyrimidin-6-one?
4-(piperidin-1-ylmethyl)-2-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 235.33 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(piperidin-1-ylmethyl)-2-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 135472879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).