3-[[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-6-yl]methyl]benzoic acid

C25H24ClN3O3 — CID 158645285

IUPAC3-[[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-6-yl]methyl]benzoic acid
SMILESCCCCCn1cc(Cc2cccc(C(=O)O)c2)c(=O)n2cc(-c3ccc(Cl)cc3)nc12
InChIInChI=1S/C25H24ClN3O3/c1-2-3-4-12-28-15-20(14-17-6-5-7-19(13-17)24(31)32)23(30)29-16-22(27-25(28)29)18-8-10-21(26)11-9-18/h5-11,13,15-16H,2-4,12,14H2,1H3,(H,31,32)
InChIKeyIAWRVTHUNRQDNB-UHFFFAOYSA-N
MW449.94 g/mol
LogP5.30
Rot. Bonds8

About 3-[[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-6-yl]methyl]benzoic acid

3-[[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-6-yl]methyl]benzoic acid (PubChem CID 158645285) has the molecular formula C25H24ClN3O3 and a molecular weight of 449.94 g/mol. Its IUPAC name is 3-[[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-6-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-6-yl]methyl]benzoic acid
PubChem CID158645285
Molecular FormulaC25H24ClN3O3
Molecular Weight449.94 g/mol
Exact Mass449.15
IUPAC Name3-[[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-6-yl]methyl]benzoic acid
SMILESCCCCCn1cc(Cc2cccc(C(=O)O)c2)c(=O)n2cc(-c3ccc(Cl)cc3)nc12
InChIInChI=1S/C25H24ClN3O3/c1-2-3-4-12-28-15-20(14-17-6-5-7-19(13-17)24(31)32)23(30)29-16-22(27-25(28)29)18-8-10-21(26)11-9-18/h5-11,13,15-16H,2-4,12,14H2,1H3,(H,31,32)
InChIKeyIAWRVTHUNRQDNB-UHFFFAOYSA-N
XLogP5.30
TPSA76.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.94
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-6-yl]methyl]benzoic acid?
The IUPAC name of 3-[[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-6-yl]methyl]benzoic acid (CID 158645285) is 3-[[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-6-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-6-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-6-yl]methyl]benzoic acid is CCCCCn1cc(Cc2cccc(C(=O)O)c2)c(=O)n2cc(-c3ccc(Cl)cc3)nc12.
What is the InChIKey of 3-[[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-6-yl]methyl]benzoic acid?
The InChIKey is IAWRVTHUNRQDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O3/c1-2-3-4-12-28-15-20(14-17-6-5-7-19(13-17)24(31)32)23(30)29-16-22(27-25(28)29)18-8-10-21(26)11-9-18/h5-11,13,15-16H,2-4,12,14H2,1H3,(H,31,32).
What are the key properties of 3-[[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-6-yl]methyl]benzoic acid?
3-[[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-6-yl]methyl]benzoic acid has a molecular weight of 449.94 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-6-yl]methyl]benzoic acid is sourced from PubChem (CID 158645285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).