3-[[1-[(1-acetyl-3-hydroxypiperidin-3-yl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one

C20H32N4O3 — CID 126941452

IUPAC3-[[1-[(1-acetyl-3-hydroxypiperidin-3-yl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one
SMILESCC(=O)N1CCCC(O)(CN2CCC(Cn3cnc(C)c(C)c3=O)CC2)C1
InChIInChI=1S/C20H32N4O3/c1-15-16(2)21-14-24(19(15)26)11-18-5-9-22(10-6-18)12-20(27)7-4-8-23(13-20)17(3)25/h14,18,27H,4-13H2,1-3H3
InChIKeyVBXNFNNNMZMIMV-UHFFFAOYSA-N
MW376.50 g/mol
LogP0.95
Rot. Bonds4

About 3-[[1-[(1-acetyl-3-hydroxypiperidin-3-yl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one

3-[[1-[(1-acetyl-3-hydroxypiperidin-3-yl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one (PubChem CID 126941452) has the molecular formula C20H32N4O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is 3-[[1-[(1-acetyl-3-hydroxypiperidin-3-yl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-[(1-acetyl-3-hydroxypiperidin-3-yl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one
PubChem CID126941452
Molecular FormulaC20H32N4O3
Molecular Weight376.50 g/mol
Exact Mass376.25
IUPAC Name3-[[1-[(1-acetyl-3-hydroxypiperidin-3-yl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one
SMILESCC(=O)N1CCCC(O)(CN2CCC(Cn3cnc(C)c(C)c3=O)CC2)C1
InChIInChI=1S/C20H32N4O3/c1-15-16(2)21-14-24(19(15)26)11-18-5-9-22(10-6-18)12-20(27)7-4-8-23(13-20)17(3)25/h14,18,27H,4-13H2,1-3H3
InChIKeyVBXNFNNNMZMIMV-UHFFFAOYSA-N
XLogP0.95
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(1-acetyl-3-hydroxypiperidin-3-yl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-[[1-[(1-acetyl-3-hydroxypiperidin-3-yl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one (CID 126941452) is 3-[[1-[(1-acetyl-3-hydroxypiperidin-3-yl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-[[1-[(1-acetyl-3-hydroxypiperidin-3-yl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-[[1-[(1-acetyl-3-hydroxypiperidin-3-yl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one is CC(=O)N1CCCC(O)(CN2CCC(Cn3cnc(C)c(C)c3=O)CC2)C1.
What is the InChIKey of 3-[[1-[(1-acetyl-3-hydroxypiperidin-3-yl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one?
The InChIKey is VBXNFNNNMZMIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3/c1-15-16(2)21-14-24(19(15)26)11-18-5-9-22(10-6-18)12-20(27)7-4-8-23(13-20)17(3)25/h14,18,27H,4-13H2,1-3H3.
What are the key properties of 3-[[1-[(1-acetyl-3-hydroxypiperidin-3-yl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one?
3-[[1-[(1-acetyl-3-hydroxypiperidin-3-yl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one has a molecular weight of 376.50 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(1-acetyl-3-hydroxypiperidin-3-yl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 126941452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).