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

C19H30N4O2 — CID 126940896

IUPAC3-[[1-[(1-acetylpiperidin-3-yl)methyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one
SMILESCC(=O)N1CCCC(CN2CCC(Cn3cncc(C)c3=O)CC2)C1
InChIInChI=1S/C19H30N4O2/c1-15-10-20-14-23(19(15)25)12-17-5-8-21(9-6-17)11-18-4-3-7-22(13-18)16(2)24/h10,14,17-18H,3-9,11-13H2,1-2H3
InChIKeyLGYDGCNQUPQTTG-UHFFFAOYSA-N
MW346.47 g/mol
LogP1.52
Rot. Bonds4

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

3-[[1-[(1-acetylpiperidin-3-yl)methyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one (PubChem CID 126940896) has the molecular formula C19H30N4O2 and a molecular weight of 346.47 g/mol. Its IUPAC name is 3-[[1-[(1-acetylpiperidin-3-yl)methyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-[(1-acetylpiperidin-3-yl)methyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one
PubChem CID126940896
Molecular FormulaC19H30N4O2
Molecular Weight346.47 g/mol
Exact Mass346.24
IUPAC Name3-[[1-[(1-acetylpiperidin-3-yl)methyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one
SMILESCC(=O)N1CCCC(CN2CCC(Cn3cncc(C)c3=O)CC2)C1
InChIInChI=1S/C19H30N4O2/c1-15-10-20-14-23(19(15)25)12-17-5-8-21(9-6-17)11-18-4-3-7-22(13-18)16(2)24/h10,14,17-18H,3-9,11-13H2,1-2H3
InChIKeyLGYDGCNQUPQTTG-UHFFFAOYSA-N
XLogP1.52
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(1-acetylpiperidin-3-yl)methyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one?
The IUPAC name of 3-[[1-[(1-acetylpiperidin-3-yl)methyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one (CID 126940896) is 3-[[1-[(1-acetylpiperidin-3-yl)methyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one.
What is the SMILES notation for 3-[[1-[(1-acetylpiperidin-3-yl)methyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one?
The canonical SMILES for 3-[[1-[(1-acetylpiperidin-3-yl)methyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one is CC(=O)N1CCCC(CN2CCC(Cn3cncc(C)c3=O)CC2)C1.
What is the InChIKey of 3-[[1-[(1-acetylpiperidin-3-yl)methyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one?
The InChIKey is LGYDGCNQUPQTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2/c1-15-10-20-14-23(19(15)25)12-17-5-8-21(9-6-17)11-18-4-3-7-22(13-18)16(2)24/h10,14,17-18H,3-9,11-13H2,1-2H3.
What are the key properties of 3-[[1-[(1-acetylpiperidin-3-yl)methyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one?
3-[[1-[(1-acetylpiperidin-3-yl)methyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one has a molecular weight of 346.47 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(1-acetylpiperidin-3-yl)methyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one is sourced from PubChem (CID 126940896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).