1-[2-(4-methylphenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbaldehyde

C23H28N4O2 — CID 144691681

IUPAC1-[2-(4-methylphenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbaldehyde
SMILESCCCCCn1c(N2CCCC2C=O)cc(=O)n2cc(-c3ccc(C)cc3)nc12
InChIInChI=1S/C23H28N4O2/c1-3-4-5-12-26-21(25-13-6-7-19(25)16-28)14-22(29)27-15-20(24-23(26)27)18-10-8-17(2)9-11-18/h8-11,14-16,19H,3-7,12-13H2,1-2H3
InChIKeyVMYNAZVOGPLNEQ-UHFFFAOYSA-N
MW392.50 g/mol
LogP3.83
Rot. Bonds7

About 1-[2-(4-methylphenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbaldehyde

1-[2-(4-methylphenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbaldehyde (PubChem CID 144691681) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 1-[2-(4-methylphenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name1-[2-(4-methylphenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbaldehyde
PubChem CID144691681
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name1-[2-(4-methylphenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbaldehyde
SMILESCCCCCn1c(N2CCCC2C=O)cc(=O)n2cc(-c3ccc(C)cc3)nc12
InChIInChI=1S/C23H28N4O2/c1-3-4-5-12-26-21(25-13-6-7-19(25)16-28)14-22(29)27-15-20(24-23(26)27)18-10-8-17(2)9-11-18/h8-11,14-16,19H,3-7,12-13H2,1-2H3
InChIKeyVMYNAZVOGPLNEQ-UHFFFAOYSA-N
XLogP3.83
TPSA59.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylphenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbaldehyde?
The IUPAC name of 1-[2-(4-methylphenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbaldehyde (CID 144691681) is 1-[2-(4-methylphenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbaldehyde.
What is the SMILES notation for 1-[2-(4-methylphenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbaldehyde?
The canonical SMILES for 1-[2-(4-methylphenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbaldehyde is CCCCCn1c(N2CCCC2C=O)cc(=O)n2cc(-c3ccc(C)cc3)nc12.
What is the InChIKey of 1-[2-(4-methylphenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbaldehyde?
The InChIKey is VMYNAZVOGPLNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-3-4-5-12-26-21(25-13-6-7-19(25)16-28)14-22(29)27-15-20(24-23(26)27)18-10-8-17(2)9-11-18/h8-11,14-16,19H,3-7,12-13H2,1-2H3.
What are the key properties of 1-[2-(4-methylphenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbaldehyde?
1-[2-(4-methylphenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbaldehyde has a molecular weight of 392.50 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylphenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 144691681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).