(2S)-N-(2-amino-2-oxoethyl)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-methylpyrrolidine-2-carboxamide

C25H31ClN6O3 — CID 118631708

About (2S)-N-(2-amino-2-oxoethyl)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-methylpyrrolidine-2-carboxamide

(2S)-N-(2-amino-2-oxoethyl)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 118631708) has the molecular formula C25H31ClN6O3 and a molecular weight of 499.02 g/mol. Its IUPAC name is (2S)-N-(2-amino-2-oxoethyl)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-(2-amino-2-oxoethyl)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-methylpyrrolidine-2-carboxamide
• PubChem CID: 118631708
• Molecular Formula: C25H31ClN6O3
• Molecular Weight: 499.02 g/mol
• Exact Mass: 498.21
• IUPAC Name: (2S)-N-(2-amino-2-oxoethyl)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-methylpyrrolidine-2-carboxamide
• SMILES: CCCCCn1c(N2CCC[C@H]2C(=O)N(C)CC(N)=O)cc(=O)n2cc(-c3ccc(Cl)cc3)nc12
• InChI: InChI=1S/C25H31ClN6O3/c1-3-4-5-12-31-22(30-13-6-7-20(30)24(35)29(2)16-21(27)33)14-23(34)32-15-19(28-25(31)32)17-8-10-18(26)11-9-17/h8-11,14-15,20H,3-7,12-13,16H2,1-2H3,(H2,27,33)/t20-/m0/s1
• InChIKey: OHZLILPUFDLYIW-FQEVSTJZSA-N
• XLogP: 2.92
• TPSA: 105.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.02
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-amino-2-oxoethyl)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-methylpyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-(2-amino-2-oxoethyl)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-methylpyrrolidine-2-carboxamide (CID 118631708) is (2S)-N-(2-amino-2-oxoethyl)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-(2-amino-2-oxoethyl)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-methylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-(2-amino-2-oxoethyl)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-methylpyrrolidine-2-carboxamide is CCCCCn1c(N2CCC[C@H]2C(=O)N(C)CC(N)=O)cc(=O)n2cc(-c3ccc(Cl)cc3)nc12.

What is the InChIKey of (2S)-N-(2-amino-2-oxoethyl)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-methylpyrrolidine-2-carboxamide?

The InChIKey is OHZLILPUFDLYIW-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H31ClN6O3/c1-3-4-5-12-31-22(30-13-6-7-20(30)24(35)29(2)16-21(27)33)14-23(34)32-15-19(28-25(31)32)17-8-10-18(26)11-9-17/h8-11,14-15,20H,3-7,12-13,16H2,1-2H3,(H2,27,33)/t20-/m0/s1.

What are the key properties of (2S)-N-(2-amino-2-oxoethyl)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-methylpyrrolidine-2-carboxamide?

(2S)-N-(2-amino-2-oxoethyl)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 499.02 g/mol, XLogP of 2.92, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(2-amino-2-oxoethyl)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 118631708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).