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

C21H28N4O2 — CID 155522294

IUPAC1-[4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OCCCCN2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C21H28N4O2/c1-2-20(26)18-6-8-19(9-7-18)27-17-4-3-12-24-13-15-25(16-14-24)21-22-10-5-11-23-21/h5-11H,2-4,12-17H2,1H3
InChIKeyGRORIHIUKBVNJW-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.05
Rot. Bonds9

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

1-[4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]phenyl]propan-1-one (PubChem CID 155522294) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-[4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]phenyl]propan-1-one
PubChem CID155522294
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name1-[4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OCCCCN2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C21H28N4O2/c1-2-20(26)18-6-8-19(9-7-18)27-17-4-3-12-24-13-15-25(16-14-24)21-22-10-5-11-23-21/h5-11H,2-4,12-17H2,1H3
InChIKeyGRORIHIUKBVNJW-UHFFFAOYSA-N
XLogP3.05
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.05
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

Sun 8399
CID 131339
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]phenyl]propan-1-one?
The IUPAC name of 1-[4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]phenyl]propan-1-one (CID 155522294) is 1-[4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]phenyl]propan-1-one?
The canonical SMILES for 1-[4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]phenyl]propan-1-one is CCC(=O)c1ccc(OCCCCN2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of 1-[4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]phenyl]propan-1-one?
The InChIKey is GRORIHIUKBVNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-2-20(26)18-6-8-19(9-7-18)27-17-4-3-12-24-13-15-25(16-14-24)21-22-10-5-11-23-21/h5-11H,2-4,12-17H2,1H3.
What are the key properties of 1-[4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]phenyl]propan-1-one?
1-[4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]phenyl]propan-1-one has a molecular weight of 368.48 g/mol, XLogP of 3.05, 9 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]propan-1-one is sourced from PubChem (CID 155522294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).