ethyl 2-[7-(4-chlorophenyl)-5-oxo-1-pentylimidazo[1,2-a]pyrimidin-2-yl]acetate

C21H24ClN3O3 — CID 144837765

IUPACethyl 2-[7-(4-chlorophenyl)-5-oxo-1-pentylimidazo[1,2-a]pyrimidin-2-yl]acetate
SMILESCCCCCn1c(CC(=O)OCC)cn2c(=O)cc(-c3ccc(Cl)cc3)nc12
InChIInChI=1S/C21H24ClN3O3/c1-3-5-6-11-24-17(12-20(27)28-4-2)14-25-19(26)13-18(23-21(24)25)15-7-9-16(22)10-8-15/h7-10,13-14H,3-6,11-12H2,1-2H3
InChIKeyVOGXKCSRRGEPDI-UHFFFAOYSA-N
MW401.89 g/mol
LogP4.11
Rot. Bonds8

About ethyl 2-[7-(4-chlorophenyl)-5-oxo-1-pentylimidazo[1,2-a]pyrimidin-2-yl]acetate

ethyl 2-[7-(4-chlorophenyl)-5-oxo-1-pentylimidazo[1,2-a]pyrimidin-2-yl]acetate (PubChem CID 144837765) has the molecular formula C21H24ClN3O3 and a molecular weight of 401.89 g/mol. Its IUPAC name is ethyl 2-[7-(4-chlorophenyl)-5-oxo-1-pentylimidazo[1,2-a]pyrimidin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[7-(4-chlorophenyl)-5-oxo-1-pentylimidazo[1,2-a]pyrimidin-2-yl]acetate
PubChem CID144837765
Molecular FormulaC21H24ClN3O3
Molecular Weight401.89 g/mol
Exact Mass401.15
IUPAC Nameethyl 2-[7-(4-chlorophenyl)-5-oxo-1-pentylimidazo[1,2-a]pyrimidin-2-yl]acetate
SMILESCCCCCn1c(CC(=O)OCC)cn2c(=O)cc(-c3ccc(Cl)cc3)nc12
InChIInChI=1S/C21H24ClN3O3/c1-3-5-6-11-24-17(12-20(27)28-4-2)14-25-19(26)13-18(23-21(24)25)15-7-9-16(22)10-8-15/h7-10,13-14H,3-6,11-12H2,1-2H3
InChIKeyVOGXKCSRRGEPDI-UHFFFAOYSA-N
XLogP4.11
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 54.11
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-(4-chlorophenyl)-5-oxo-1-pentylimidazo[1,2-a]pyrimidin-2-yl]acetate?
The IUPAC name of ethyl 2-[7-(4-chlorophenyl)-5-oxo-1-pentylimidazo[1,2-a]pyrimidin-2-yl]acetate (CID 144837765) is ethyl 2-[7-(4-chlorophenyl)-5-oxo-1-pentylimidazo[1,2-a]pyrimidin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[7-(4-chlorophenyl)-5-oxo-1-pentylimidazo[1,2-a]pyrimidin-2-yl]acetate?
The canonical SMILES for ethyl 2-[7-(4-chlorophenyl)-5-oxo-1-pentylimidazo[1,2-a]pyrimidin-2-yl]acetate is CCCCCn1c(CC(=O)OCC)cn2c(=O)cc(-c3ccc(Cl)cc3)nc12.
What is the InChIKey of ethyl 2-[7-(4-chlorophenyl)-5-oxo-1-pentylimidazo[1,2-a]pyrimidin-2-yl]acetate?
The InChIKey is VOGXKCSRRGEPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3/c1-3-5-6-11-24-17(12-20(27)28-4-2)14-25-19(26)13-18(23-21(24)25)15-7-9-16(22)10-8-15/h7-10,13-14H,3-6,11-12H2,1-2H3.
What are the key properties of ethyl 2-[7-(4-chlorophenyl)-5-oxo-1-pentylimidazo[1,2-a]pyrimidin-2-yl]acetate?
ethyl 2-[7-(4-chlorophenyl)-5-oxo-1-pentylimidazo[1,2-a]pyrimidin-2-yl]acetate has a molecular weight of 401.89 g/mol, XLogP of 4.11, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-(4-chlorophenyl)-5-oxo-1-pentylimidazo[1,2-a]pyrimidin-2-yl]acetate is sourced from PubChem (CID 144837765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).