1-[4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]phenyl]ethanone

C20H26N4O2 — CID 155532308

IUPAC1-[4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCCCCN2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C20H26N4O2/c1-17(25)18-5-7-19(8-6-18)26-16-3-2-11-23-12-14-24(15-13-23)20-21-9-4-10-22-20/h4-10H,2-3,11-16H2,1H3
InChIKeyINCQBJSJOJNAKQ-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.66
Rot. Bonds8

About 1-[4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]phenyl]ethanone

1-[4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]phenyl]ethanone (PubChem CID 155532308) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-[4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]phenyl]ethanone
PubChem CID155532308
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name1-[4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCCCCN2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C20H26N4O2/c1-17(25)18-5-7-19(8-6-18)26-16-3-2-11-23-12-14-24(15-13-23)20-21-9-4-10-22-20/h4-10H,2-3,11-16H2,1H3
InChIKeyINCQBJSJOJNAKQ-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'}

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Related Compounds

1-[3-(2-Pyrimidinyloxy)phenyl]-1-ethanone
CID 2764392
4-(Pyrimidin-2-yloxy)benzaldehyde
CID 2763562
(4-Ethoxy-phenyl)-(4-pyridin-2-yl-piperazin-1-yl)-methanone
CID 891507
(4-Butoxyphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2094435
(4-Methoxyphenyl)-[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 2811138
1-[4-(6-Methyl-2-morpholin-4-ylpyrimidin-4-yl)oxyphenyl]ethanone
CID 697265
3-Methoxyphenyl 4-pyrimidin-2-ylpiperazinyl ketone
CID 3238602
[4-(4-Methoxyphenyl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 15950864
3-Chloro-4-[4-(4-pyrimidin-2-yl-piperazin-1-yl)-butyl]-4H-benzo[f][1,4]oxazepin-5-one
CID 18327916
3-Methyl-4-[4-(4-pyrimidin-2-yl-piperazin-1-yl)-butyl]-4H-benzo[f][1,4]oxazepin-5-one
CID 18328103
4-[4-(4-Pyrimidin-2-yl-piperazin-1-yl)-butyl]-4H-benzo[f][1,4]oxazepin-5-one
CID 18328121
1-[4-[6-Amino-5-(4-phenoxybenzoyl)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 127044265

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]phenyl]ethanone?
The IUPAC name of 1-[4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]phenyl]ethanone (CID 155532308) is 1-[4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]phenyl]ethanone is CC(=O)c1ccc(OCCCCN2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of 1-[4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]phenyl]ethanone?
The InChIKey is INCQBJSJOJNAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-17(25)18-5-7-19(8-6-18)26-16-3-2-11-23-12-14-24(15-13-23)20-21-9-4-10-22-20/h4-10H,2-3,11-16H2,1H3.
What are the key properties of 1-[4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]phenyl]ethanone?
1-[4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]phenyl]ethanone 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-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]phenyl]ethanone is sourced from PubChem (CID 155532308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).