benzyl 2-(6-cyclohexyl-4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl)acetate

C25H31N5O4 — CID 73283172

About benzyl 2-(6-cyclohexyl-4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl)acetate

benzyl 2-(6-cyclohexyl-4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl)acetate (PubChem CID 73283172) has the molecular formula C25H31N5O4 and a molecular weight of 465.55 g/mol. Its IUPAC name is benzyl 2-(6-cyclohexyl-4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl)acetate.

Molecular Properties

• Compound Name: benzyl 2-(6-cyclohexyl-4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl)acetate
• PubChem CID: 73283172
• Molecular Formula: C25H31N5O4
• Molecular Weight: 465.55 g/mol
• Exact Mass: 465.24
• IUPAC Name: benzyl 2-(6-cyclohexyl-4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl)acetate
• SMILES: CC1=C(C)N2C(=NC3C2C(=O)N(CC(=O)OCc2ccccc2)C(=O)N3C)N1C1CCCCC1
• InChI: InChI=1S/C25H31N5O4/c1-16-17(2)30-21-22(26-24(30)29(16)19-12-8-5-9-13-19)27(3)25(33)28(23(21)32)14-20(31)34-15-18-10-6-4-7-11-18/h4,6-7,10-11,19,21-22H,5,8-9,12-15H2,1-3H3
• InChIKey: MXAIERFLXFLPGZ-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 85.76 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.55
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(6-cyclohexyl-4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl)acetate?

The IUPAC name of benzyl 2-(6-cyclohexyl-4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl)acetate (CID 73283172) is benzyl 2-(6-cyclohexyl-4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl)acetate.

What is the SMILES notation for benzyl 2-(6-cyclohexyl-4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl)acetate?

The canonical SMILES for benzyl 2-(6-cyclohexyl-4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl)acetate is CC1=C(C)N2C(=NC3C2C(=O)N(CC(=O)OCc2ccccc2)C(=O)N3C)N1C1CCCCC1.

What is the InChIKey of benzyl 2-(6-cyclohexyl-4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl)acetate?

The InChIKey is MXAIERFLXFLPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4/c1-16-17(2)30-21-22(26-24(30)29(16)19-12-8-5-9-13-19)27(3)25(33)28(23(21)32)14-20(31)34-15-18-10-6-4-7-11-18/h4,6-7,10-11,19,21-22H,5,8-9,12-15H2,1-3H3.

What are the key properties of benzyl 2-(6-cyclohexyl-4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl)acetate?

benzyl 2-(6-cyclohexyl-4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl)acetate has a molecular weight of 465.55 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-(6-cyclohexyl-4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl)acetate is sourced from PubChem (CID 73283172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).