2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-4-methyl-1H-pyrimidin-6-one

C17H27N5O2 — CID 137095085

IUPAC2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(N2CCN(CC(=O)N3CCCCCC3)CC2)n1
InChIInChI=1S/C17H27N5O2/c1-14-12-15(23)19-17(18-14)22-10-8-20(9-11-22)13-16(24)21-6-4-2-3-5-7-21/h12H,2-11,13H2,1H3,(H,18,19,23)
InChIKeyOVIXFVZAFCQONO-UHFFFAOYSA-N
MW333.44 g/mol
LogP0.60
Rot. Bonds3

About 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-4-methyl-1H-pyrimidin-6-one

2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 137095085) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-4-methyl-1H-pyrimidin-6-one
PubChem CID137095085
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC Name2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(N2CCN(CC(=O)N3CCCCCC3)CC2)n1
InChIInChI=1S/C17H27N5O2/c1-14-12-15(23)19-17(18-14)22-10-8-20(9-11-22)13-16(24)21-6-4-2-3-5-7-21/h12H,2-11,13H2,1H3,(H,18,19,23)
InChIKeyOVIXFVZAFCQONO-UHFFFAOYSA-N
XLogP0.60
TPSA72.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-4-methyl-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-4-methyl-1H-pyrimidin-6-one (CID 137095085) is 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(N2CCN(CC(=O)N3CCCCCC3)CC2)n1.
What is the InChIKey of 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is OVIXFVZAFCQONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O2/c1-14-12-15(23)19-17(18-14)22-10-8-20(9-11-22)13-16(24)21-6-4-2-3-5-7-21/h12H,2-11,13H2,1H3,(H,18,19,23).
What are the key properties of 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-4-methyl-1H-pyrimidin-6-one?
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 333.44 g/mol, XLogP of 0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137095085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).