[1-(1,3-Dimethyl-2,6-dioxo-purin-7-yl)-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propan-2-yl] benzoate
[CAS# 19977-12-9]

Identification

• Name: [1-(1,3-Dimethyl-2,6-dioxo-purin-7-yl)-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propan-2-yl] benzoate
• Synonyms: [1-[(1,3-Dimethyl-2,6-Dioxo-Purin-7-Yl)Methyl]-2-[4-[(4-Isopropylphenyl)Methyl]Piperazin-1-Yl]Ethyl] Benzoate; Benzoic Acid [1-[(1,3-Dimethyl-2,6-Dioxo-7-Purinyl)Methyl]-2-[4-[(4-Isopropylphenyl)Methyl]-1-Piperazinyl]Ethyl] Ester; Benzoic Acid [1-[(2,6-Diketo-1,3-Dimethyl-Purin-7-Yl)Methyl]-2-[4-(4-Isopropylbenzyl)Piperazin-1-Yl]Ethyl] Ester
• Molecular Formula: C₃₁H₃₈N₆O₄
• Molecular Weight: 558.68
• CAS Registry Number: 19977-12-9
• SMILES: C1=NC5=C([N]1CC(OC(=O)C2=CC=CC=C2)CN3CCN(CC3)CC4=CC=C(C=C4)C(C)C)C(=O)N(C(=O)N5C)C
• InChI: 1S/C31H38N6O4/c1-22(2)24-12-10-23(11-13-24)18-35-14-16-36(17-15-35)19-26(41-30(39)25-8-6-5-7-9-25)20-37-21-32-28-27(37)29(38)34(4)31(40)33(28)3/h5-13,21-22,26H,14-20H2,1-4H3
• InChIKey: PQHHXSOADHTJQU-UHFFFAOYSA-N

Properties

• Density: 1.265g/cm³ (Cal.)
• Boiling point: 731.301°C at 760 mmHg (Cal.)
• Flash point: 396.077°C (Cal.)