2-(4-chlorophenyl)-7-methyl-8-octylimidazo[1,2-a]pyrimidin-5-one

C21H26ClN3O — CID 118631133

IUPAC2-(4-chlorophenyl)-7-methyl-8-octylimidazo[1,2-a]pyrimidin-5-one
SMILESCCCCCCCCn1c(C)cc(=O)n2cc(-c3ccc(Cl)cc3)nc12
InChIInChI=1S/C21H26ClN3O/c1-3-4-5-6-7-8-13-24-16(2)14-20(26)25-15-19(23-21(24)25)17-9-11-18(22)12-10-17/h9-12,14-15H,3-8,13H2,1-2H3
InChIKeySNSWDMOWXQOYGD-UHFFFAOYSA-N
MW371.91 g/mol
LogP5.49
Rot. Bonds8

About 2-(4-chlorophenyl)-7-methyl-8-octylimidazo[1,2-a]pyrimidin-5-one

2-(4-chlorophenyl)-7-methyl-8-octylimidazo[1,2-a]pyrimidin-5-one (PubChem CID 118631133) has the molecular formula C21H26ClN3O and a molecular weight of 371.91 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-7-methyl-8-octylimidazo[1,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-7-methyl-8-octylimidazo[1,2-a]pyrimidin-5-one
PubChem CID118631133
Molecular FormulaC21H26ClN3O
Molecular Weight371.91 g/mol
Exact Mass371.18
IUPAC Name2-(4-chlorophenyl)-7-methyl-8-octylimidazo[1,2-a]pyrimidin-5-one
SMILESCCCCCCCCn1c(C)cc(=O)n2cc(-c3ccc(Cl)cc3)nc12
InChIInChI=1S/C21H26ClN3O/c1-3-4-5-6-7-8-13-24-16(2)14-20(26)25-15-19(23-21(24)25)17-9-11-18(22)12-10-17/h9-12,14-15H,3-8,13H2,1-2H3
InChIKeySNSWDMOWXQOYGD-UHFFFAOYSA-N
XLogP5.49
TPSA39.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.91
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-(4-chlorophenyl)-7-methyl-8-octylimidazo[1,2-a]pyrimidin-5-one?
The IUPAC name of 2-(4-chlorophenyl)-7-methyl-8-octylimidazo[1,2-a]pyrimidin-5-one (CID 118631133) is 2-(4-chlorophenyl)-7-methyl-8-octylimidazo[1,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-(4-chlorophenyl)-7-methyl-8-octylimidazo[1,2-a]pyrimidin-5-one?
The canonical SMILES for 2-(4-chlorophenyl)-7-methyl-8-octylimidazo[1,2-a]pyrimidin-5-one is CCCCCCCCn1c(C)cc(=O)n2cc(-c3ccc(Cl)cc3)nc12.
What is the InChIKey of 2-(4-chlorophenyl)-7-methyl-8-octylimidazo[1,2-a]pyrimidin-5-one?
The InChIKey is SNSWDMOWXQOYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O/c1-3-4-5-6-7-8-13-24-16(2)14-20(26)25-15-19(23-21(24)25)17-9-11-18(22)12-10-17/h9-12,14-15H,3-8,13H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-7-methyl-8-octylimidazo[1,2-a]pyrimidin-5-one?
2-(4-chlorophenyl)-7-methyl-8-octylimidazo[1,2-a]pyrimidin-5-one has a molecular weight of 371.91 g/mol, XLogP of 5.49, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-7-methyl-8-octylimidazo[1,2-a]pyrimidin-5-one is sourced from PubChem (CID 118631133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).