1-[4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]propan-1-one

C20H26N4O2 — CID 155523039

IUPAC1-[4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OCCCN2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C20H26N4O2/c1-2-19(25)17-5-7-18(8-6-17)26-16-4-11-23-12-14-24(15-13-23)20-21-9-3-10-22-20/h3,5-10H,2,4,11-16H2,1H3
InChIKeyLINSUCGFGGNPDX-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.66
Rot. Bonds8

About 1-[4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]propan-1-one

1-[4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]propan-1-one (PubChem CID 155523039) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-[4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]propan-1-one
PubChem CID155523039
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name1-[4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OCCCN2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C20H26N4O2/c1-2-19(25)17-5-7-18(8-6-17)26-16-4-11-23-12-14-24(15-13-23)20-21-9-3-10-22-20/h3,5-10H,2,4,11-16H2,1H3
InChIKeyLINSUCGFGGNPDX-UHFFFAOYSA-N
XLogP2.66
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]propan-1-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 1-[4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]propan-1-one?
The IUPAC name of 1-[4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]propan-1-one (CID 155523039) is 1-[4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]propan-1-one?
The canonical SMILES for 1-[4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]propan-1-one is CCC(=O)c1ccc(OCCCN2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of 1-[4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]propan-1-one?
The InChIKey is LINSUCGFGGNPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-2-19(25)17-5-7-18(8-6-17)26-16-4-11-23-12-14-24(15-13-23)20-21-9-3-10-22-20/h3,5-10H,2,4,11-16H2,1H3.
What are the key properties of 1-[4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]propan-1-one?
1-[4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]propan-1-one has a molecular weight of 354.45 g/mol, XLogP of 2.66, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]propan-1-one is sourced from PubChem (CID 155523039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).