3-[[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]methyl]pyrimidin-4-one

C18H30N4O — CID 126944873

IUPAC3-[[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]methyl]pyrimidin-4-one
SMILESO=c1ccncn1CC1CCN(CCN2CCCCCC2)CC1
InChIInChI=1S/C18H30N4O/c23-18-5-8-19-16-22(18)15-17-6-11-21(12-7-17)14-13-20-9-3-1-2-4-10-20/h5,8,16-17H,1-4,6-7,9-15H2
InChIKeyYDYAHNKHHBCFCX-UHFFFAOYSA-N
MW318.46 g/mol
LogP1.83
Rot. Bonds5

About 3-[[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]methyl]pyrimidin-4-one

3-[[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]methyl]pyrimidin-4-one (PubChem CID 126944873) has the molecular formula C18H30N4O and a molecular weight of 318.46 g/mol. Its IUPAC name is 3-[[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]methyl]pyrimidin-4-one
PubChem CID126944873
Molecular FormulaC18H30N4O
Molecular Weight318.46 g/mol
Exact Mass318.24
IUPAC Name3-[[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]methyl]pyrimidin-4-one
SMILESO=c1ccncn1CC1CCN(CCN2CCCCCC2)CC1
InChIInChI=1S/C18H30N4O/c23-18-5-8-19-16-22(18)15-17-6-11-21(12-7-17)14-13-20-9-3-1-2-4-10-20/h5,8,16-17H,1-4,6-7,9-15H2
InChIKeyYDYAHNKHHBCFCX-UHFFFAOYSA-N
XLogP1.83
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]methyl]pyrimidin-4-one?
The IUPAC name of 3-[[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]methyl]pyrimidin-4-one (CID 126944873) is 3-[[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 3-[[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 3-[[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]methyl]pyrimidin-4-one is O=c1ccncn1CC1CCN(CCN2CCCCCC2)CC1.
What is the InChIKey of 3-[[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]methyl]pyrimidin-4-one?
The InChIKey is YDYAHNKHHBCFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O/c23-18-5-8-19-16-22(18)15-17-6-11-21(12-7-17)14-13-20-9-3-1-2-4-10-20/h5,8,16-17H,1-4,6-7,9-15H2.
What are the key properties of 3-[[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]methyl]pyrimidin-4-one?
3-[[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]methyl]pyrimidin-4-one has a molecular weight of 318.46 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 126944873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).