4-oxo-4-[4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]phenyl]butanoic acid

C22H28N4O3 — CID 14423695

IUPAC4-oxo-4-[4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]phenyl]butanoic acid
SMILESO=C(O)CCC(=O)c1ccc(CCCCN2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C22H28N4O3/c27-20(9-10-21(28)29)19-7-5-18(6-8-19)4-1-2-13-25-14-16-26(17-15-25)22-23-11-3-12-24-22/h3,5-8,11-12H,1-2,4,9-10,13-17H2,(H,28,29)
InChIKeyKTQOKWVFRHLBJC-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.67
Rot. Bonds10

About 4-oxo-4-[4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]phenyl]butanoic acid

4-oxo-4-[4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]phenyl]butanoic acid (PubChem CID 14423695) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 4-oxo-4-[4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]phenyl]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]phenyl]butanoic acid
PubChem CID14423695
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name4-oxo-4-[4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]phenyl]butanoic acid
SMILESO=C(O)CCC(=O)c1ccc(CCCCN2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C22H28N4O3/c27-20(9-10-21(28)29)19-7-5-18(6-8-19)4-1-2-13-25-14-16-26(17-15-25)22-23-11-3-12-24-22/h3,5-8,11-12H,1-2,4,9-10,13-17H2,(H,28,29)
InChIKeyKTQOKWVFRHLBJC-UHFFFAOYSA-N
XLogP2.67
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-oxo-4-[4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]phenyl]butanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

5-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoic acid
CID 28972374
4-[4-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]phenyl]-4-oxobutanoic acid
CID 14423689
4-(4-ethylphenyl)-4-oxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]butanamide
CID 39539883
1-phenyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]propan-1-one
CID 177471870
N-(3-phenylpropyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 109030501
1-(4-phenylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 15950997
4-hydroxyimino-4-[4-[4-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]butyl]phenyl]butanoic acid
CID 139661151
4-(4-heptylphenyl)-4-oxobutanoic acid
CID 2801472
1-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione
CID 26758333
4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]butanoic acid
CID 119994229
4-[6-carboxy-2-[(E)-2-[2-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentoxy]phenyl]ethenyl]hexyl]benzoic acid
CID 59210769
1-(4-fluorophenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)pentane-1,5-dione
CID 110298115

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]phenyl]butanoic acid?
The IUPAC name of 4-oxo-4-[4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]phenyl]butanoic acid (CID 14423695) is 4-oxo-4-[4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]phenyl]butanoic acid.
What is the SMILES notation for 4-oxo-4-[4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]phenyl]butanoic acid?
The canonical SMILES for 4-oxo-4-[4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]phenyl]butanoic acid is O=C(O)CCC(=O)c1ccc(CCCCN2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of 4-oxo-4-[4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]phenyl]butanoic acid?
The InChIKey is KTQOKWVFRHLBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c27-20(9-10-21(28)29)19-7-5-18(6-8-19)4-1-2-13-25-14-16-26(17-15-25)22-23-11-3-12-24-22/h3,5-8,11-12H,1-2,4,9-10,13-17H2,(H,28,29).
What are the key properties of 4-oxo-4-[4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]phenyl]butanoic acid?
4-oxo-4-[4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]phenyl]butanoic acid has a molecular weight of 396.49 g/mol, XLogP of 2.67, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]phenyl]butanoic acid is sourced from PubChem (CID 14423695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).