ethyl 2-[4-[7-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-2-yl]cyclohexyl]oxyacetate

C27H34ClN3O4 — CID 144837667

IUPACethyl 2-[4-[7-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-2-yl]cyclohexyl]oxyacetate
SMILESCCCCCn1c(-c2ccc(Cl)cc2)cc(=O)n2cc(C3CCC(OCC(=O)OCC)CC3)nc12
InChIInChI=1S/C27H34ClN3O4/c1-3-5-6-15-30-24(20-7-11-21(28)12-8-20)16-25(32)31-17-23(29-27(30)31)19-9-13-22(14-10-19)35-18-26(33)34-4-2/h7-8,11-12,16-17,19,22H,3-6,9-10,13-15,18H2,1-2H3
InChIKeyWVKLHLCNKVCFDZ-UHFFFAOYSA-N
MW500.04 g/mol
LogP5.61
Rot. Bonds10

About ethyl 2-[4-[7-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-2-yl]cyclohexyl]oxyacetate

ethyl 2-[4-[7-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-2-yl]cyclohexyl]oxyacetate (PubChem CID 144837667) has the molecular formula C27H34ClN3O4 and a molecular weight of 500.04 g/mol. Its IUPAC name is ethyl 2-[4-[7-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-2-yl]cyclohexyl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[4-[7-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-2-yl]cyclohexyl]oxyacetate
PubChem CID144837667
Molecular FormulaC27H34ClN3O4
Molecular Weight500.04 g/mol
Exact Mass499.22
IUPAC Nameethyl 2-[4-[7-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-2-yl]cyclohexyl]oxyacetate
SMILESCCCCCn1c(-c2ccc(Cl)cc2)cc(=O)n2cc(C3CCC(OCC(=O)OCC)CC3)nc12
InChIInChI=1S/C27H34ClN3O4/c1-3-5-6-15-30-24(20-7-11-21(28)12-8-20)16-25(32)31-17-23(29-27(30)31)19-9-13-22(14-10-19)35-18-26(33)34-4-2/h7-8,11-12,16-17,19,22H,3-6,9-10,13-15,18H2,1-2H3
InChIKeyWVKLHLCNKVCFDZ-UHFFFAOYSA-N
XLogP5.61
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.04
LogP ≤ 55.61
H-Bond Donors ≤ 50
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 ethyl 2-[4-[7-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-2-yl]cyclohexyl]oxyacetate?
The IUPAC name of ethyl 2-[4-[7-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-2-yl]cyclohexyl]oxyacetate (CID 144837667) is ethyl 2-[4-[7-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-2-yl]cyclohexyl]oxyacetate.
What is the SMILES notation for ethyl 2-[4-[7-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-2-yl]cyclohexyl]oxyacetate?
The canonical SMILES for ethyl 2-[4-[7-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-2-yl]cyclohexyl]oxyacetate is CCCCCn1c(-c2ccc(Cl)cc2)cc(=O)n2cc(C3CCC(OCC(=O)OCC)CC3)nc12.
What is the InChIKey of ethyl 2-[4-[7-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-2-yl]cyclohexyl]oxyacetate?
The InChIKey is WVKLHLCNKVCFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN3O4/c1-3-5-6-15-30-24(20-7-11-21(28)12-8-20)16-25(32)31-17-23(29-27(30)31)19-9-13-22(14-10-19)35-18-26(33)34-4-2/h7-8,11-12,16-17,19,22H,3-6,9-10,13-15,18H2,1-2H3.
What are the key properties of ethyl 2-[4-[7-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-2-yl]cyclohexyl]oxyacetate?
ethyl 2-[4-[7-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-2-yl]cyclohexyl]oxyacetate has a molecular weight of 500.04 g/mol, XLogP of 5.61, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[7-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-2-yl]cyclohexyl]oxyacetate is sourced from PubChem (CID 144837667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).