3-[3-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]oxyazetidin-1-yl]propanoic acid

C23H27ClN4O4 — CID 118631621

IUPAC3-[3-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]oxyazetidin-1-yl]propanoic acid
SMILESCCCCCn1c(OC2CN(CCC(=O)O)C2)cc(=O)n2cc(-c3ccc(Cl)cc3)nc12
InChIInChI=1S/C23H27ClN4O4/c1-2-3-4-10-27-21(32-18-13-26(14-18)11-9-22(30)31)12-20(29)28-15-19(25-23(27)28)16-5-7-17(24)8-6-16/h5-8,12,15,18H,2-4,9-11,13-14H2,1H3,(H,30,31)
InChIKeyDMUPXYSMUKKSRZ-UHFFFAOYSA-N
MW458.95 g/mol
LogP3.54
Rot. Bonds10

About 3-[3-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]oxyazetidin-1-yl]propanoic acid

3-[3-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]oxyazetidin-1-yl]propanoic acid (PubChem CID 118631621) has the molecular formula C23H27ClN4O4 and a molecular weight of 458.95 g/mol. Its IUPAC name is 3-[3-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]oxyazetidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]oxyazetidin-1-yl]propanoic acid
PubChem CID118631621
Molecular FormulaC23H27ClN4O4
Molecular Weight458.95 g/mol
Exact Mass458.17
IUPAC Name3-[3-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]oxyazetidin-1-yl]propanoic acid
SMILESCCCCCn1c(OC2CN(CCC(=O)O)C2)cc(=O)n2cc(-c3ccc(Cl)cc3)nc12
InChIInChI=1S/C23H27ClN4O4/c1-2-3-4-10-27-21(32-18-13-26(14-18)11-9-22(30)31)12-20(29)28-15-19(25-23(27)28)16-5-7-17(24)8-6-16/h5-8,12,15,18H,2-4,9-11,13-14H2,1H3,(H,30,31)
InChIKeyDMUPXYSMUKKSRZ-UHFFFAOYSA-N
XLogP3.54
TPSA89.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]oxyazetidin-1-yl]propanoic acid?
The IUPAC name of 3-[3-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]oxyazetidin-1-yl]propanoic acid (CID 118631621) is 3-[3-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]oxyazetidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]oxyazetidin-1-yl]propanoic acid?
The canonical SMILES for 3-[3-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]oxyazetidin-1-yl]propanoic acid is CCCCCn1c(OC2CN(CCC(=O)O)C2)cc(=O)n2cc(-c3ccc(Cl)cc3)nc12.
What is the InChIKey of 3-[3-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]oxyazetidin-1-yl]propanoic acid?
The InChIKey is DMUPXYSMUKKSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O4/c1-2-3-4-10-27-21(32-18-13-26(14-18)11-9-22(30)31)12-20(29)28-15-19(25-23(27)28)16-5-7-17(24)8-6-16/h5-8,12,15,18H,2-4,9-11,13-14H2,1H3,(H,30,31).
What are the key properties of 3-[3-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]oxyazetidin-1-yl]propanoic acid?
3-[3-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]oxyazetidin-1-yl]propanoic acid has a molecular weight of 458.95 g/mol, XLogP of 3.54, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]oxyazetidin-1-yl]propanoic acid is sourced from PubChem (CID 118631621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).