3-[[1-(oxan-3-ylmethyl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one

C19H31N3O2 — CID 126942346

IUPAC3-[[1-(oxan-3-ylmethyl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one
SMILESCC(C)c1cc(=O)n(CC2CCN(CC3CCCOC3)CC2)cn1
InChIInChI=1S/C19H31N3O2/c1-15(2)18-10-19(23)22(14-20-18)12-16-5-7-21(8-6-16)11-17-4-3-9-24-13-17/h10,14-17H,3-9,11-13H2,1-2H3
InChIKeyVPUCYWSXPKVVKQ-UHFFFAOYSA-N
MW333.48 g/mol
LogP2.51
Rot. Bonds5

About 3-[[1-(oxan-3-ylmethyl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one

3-[[1-(oxan-3-ylmethyl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one (PubChem CID 126942346) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is 3-[[1-(oxan-3-ylmethyl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(oxan-3-ylmethyl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one
PubChem CID126942346
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Name3-[[1-(oxan-3-ylmethyl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one
SMILESCC(C)c1cc(=O)n(CC2CCN(CC3CCCOC3)CC2)cn1
InChIInChI=1S/C19H31N3O2/c1-15(2)18-10-19(23)22(14-20-18)12-16-5-7-21(8-6-16)11-17-4-3-9-24-13-17/h10,14-17H,3-9,11-13H2,1-2H3
InChIKeyVPUCYWSXPKVVKQ-UHFFFAOYSA-N
XLogP2.51
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(oxan-3-ylmethyl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one?
The IUPAC name of 3-[[1-(oxan-3-ylmethyl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one (CID 126942346) is 3-[[1-(oxan-3-ylmethyl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one.
What is the SMILES notation for 3-[[1-(oxan-3-ylmethyl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one?
The canonical SMILES for 3-[[1-(oxan-3-ylmethyl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one is CC(C)c1cc(=O)n(CC2CCN(CC3CCCOC3)CC2)cn1.
What is the InChIKey of 3-[[1-(oxan-3-ylmethyl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one?
The InChIKey is VPUCYWSXPKVVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2/c1-15(2)18-10-19(23)22(14-20-18)12-16-5-7-21(8-6-16)11-17-4-3-9-24-13-17/h10,14-17H,3-9,11-13H2,1-2H3.
What are the key properties of 3-[[1-(oxan-3-ylmethyl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one?
3-[[1-(oxan-3-ylmethyl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one has a molecular weight of 333.48 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(oxan-3-ylmethyl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one is sourced from PubChem (CID 126942346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).