ethyl 2-[6-(4-ethylphenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate

C22H25N5O4 — CID 16623672

About ethyl 2-[6-(4-ethylphenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate

ethyl 2-[6-(4-ethylphenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate (PubChem CID 16623672) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is ethyl 2-[6-(4-ethylphenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[6-(4-ethylphenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
• PubChem CID: 16623672
• Molecular Formula: C22H25N5O4
• Molecular Weight: 423.47 g/mol
• Exact Mass: 423.19
• IUPAC Name: ethyl 2-[6-(4-ethylphenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
• SMILES: CCOC(=O)Cn1c(=O)c2c(nc3n(-c4ccc(CC)cc4)c(C)c(C)n23)n(C)c1=O
• InChI: InChI=1S/C22H25N5O4/c1-6-15-8-10-16(11-9-15)26-13(3)14(4)27-18-19(23-21(26)27)24(5)22(30)25(20(18)29)12-17(28)31-7-2/h8-11H,6-7,12H2,1-5H3
• InChIKey: HUNUVQCCFPRDGE-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 92.53 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.47
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(4-ethylphenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate?

The IUPAC name of ethyl 2-[6-(4-ethylphenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate (CID 16623672) is ethyl 2-[6-(4-ethylphenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate.

What is the SMILES notation for ethyl 2-[6-(4-ethylphenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate?

The canonical SMILES for ethyl 2-[6-(4-ethylphenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate is CCOC(=O)Cn1c(=O)c2c(nc3n(-c4ccc(CC)cc4)c(C)c(C)n23)n(C)c1=O.

What is the InChIKey of ethyl 2-[6-(4-ethylphenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate?

The InChIKey is HUNUVQCCFPRDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4/c1-6-15-8-10-16(11-9-15)26-13(3)14(4)27-18-19(23-21(26)27)24(5)22(30)25(20(18)29)12-17(28)31-7-2/h8-11H,6-7,12H2,1-5H3.

What are the key properties of ethyl 2-[6-(4-ethylphenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate?

ethyl 2-[6-(4-ethylphenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate has a molecular weight of 423.47 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[6-(4-ethylphenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate is sourced from PubChem (CID 16623672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).