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

C22H28ClN3O — CID 118631132

IUPAC2-(4-chlorophenyl)-7-methyl-8-nonylimidazo[1,2-a]pyrimidin-5-one
SMILESCCCCCCCCCn1c(C)cc(=O)n2cc(-c3ccc(Cl)cc3)nc12
InChIInChI=1S/C22H28ClN3O/c1-3-4-5-6-7-8-9-14-25-17(2)15-21(27)26-16-20(24-22(25)26)18-10-12-19(23)13-11-18/h10-13,15-16H,3-9,14H2,1-2H3
InChIKeyUSXUQRLZORETJB-UHFFFAOYSA-N
MW385.94 g/mol
LogP5.88
Rot. Bonds9

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

2-(4-chlorophenyl)-7-methyl-8-nonylimidazo[1,2-a]pyrimidin-5-one (PubChem CID 118631132) has the molecular formula C22H28ClN3O and a molecular weight of 385.94 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-7-methyl-8-nonylimidazo[1,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-7-methyl-8-nonylimidazo[1,2-a]pyrimidin-5-one
PubChem CID118631132
Molecular FormulaC22H28ClN3O
Molecular Weight385.94 g/mol
Exact Mass385.19
IUPAC Name2-(4-chlorophenyl)-7-methyl-8-nonylimidazo[1,2-a]pyrimidin-5-one
SMILESCCCCCCCCCn1c(C)cc(=O)n2cc(-c3ccc(Cl)cc3)nc12
InChIInChI=1S/C22H28ClN3O/c1-3-4-5-6-7-8-9-14-25-17(2)15-21(27)26-16-20(24-22(25)26)18-10-12-19(23)13-11-18/h10-13,15-16H,3-9,14H2,1-2H3
InChIKeyUSXUQRLZORETJB-UHFFFAOYSA-N
XLogP5.88
TPSA39.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.94
LogP ≤ 55.88
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-nonylimidazo[1,2-a]pyrimidin-5-one?
The IUPAC name of 2-(4-chlorophenyl)-7-methyl-8-nonylimidazo[1,2-a]pyrimidin-5-one (CID 118631132) is 2-(4-chlorophenyl)-7-methyl-8-nonylimidazo[1,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-(4-chlorophenyl)-7-methyl-8-nonylimidazo[1,2-a]pyrimidin-5-one?
The canonical SMILES for 2-(4-chlorophenyl)-7-methyl-8-nonylimidazo[1,2-a]pyrimidin-5-one is CCCCCCCCCn1c(C)cc(=O)n2cc(-c3ccc(Cl)cc3)nc12.
What is the InChIKey of 2-(4-chlorophenyl)-7-methyl-8-nonylimidazo[1,2-a]pyrimidin-5-one?
The InChIKey is USXUQRLZORETJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O/c1-3-4-5-6-7-8-9-14-25-17(2)15-21(27)26-16-20(24-22(25)26)18-10-12-19(23)13-11-18/h10-13,15-16H,3-9,14H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-7-methyl-8-nonylimidazo[1,2-a]pyrimidin-5-one?
2-(4-chlorophenyl)-7-methyl-8-nonylimidazo[1,2-a]pyrimidin-5-one has a molecular weight of 385.94 g/mol, XLogP of 5.88, 9 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-nonylimidazo[1,2-a]pyrimidin-5-one is sourced from PubChem (CID 118631132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).