methyl 2-[6-(2-ethylphenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate

C20H23N5O4 — CID 73280981

About methyl 2-[6-(2-ethylphenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate

methyl 2-[6-(2-ethylphenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate (PubChem CID 73280981) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is methyl 2-[6-(2-ethylphenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[6-(2-ethylphenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate
• PubChem CID: 73280981
• Molecular Formula: C20H23N5O4
• Molecular Weight: 397.44 g/mol
• Exact Mass: 397.18
• IUPAC Name: methyl 2-[6-(2-ethylphenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate
• SMILES: CCc1ccccc1N1C(C)=CN2C1=NC1C2C(=O)N(CC(=O)OC)C(=O)N1C
• InChI: InChI=1S/C20H23N5O4/c1-5-13-8-6-7-9-14(13)25-12(2)10-23-16-17(21-19(23)25)22(3)20(28)24(18(16)27)11-15(26)29-4/h6-10,16-17H,5,11H2,1-4H3
• InChIKey: WFODTAZOOPAZGK-UHFFFAOYSA-N
• XLogP: 1.36
• TPSA: 85.76 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.44
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 2-[6-(2-ethylphenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate (CID 73280981) is methyl 2-[6-(2-ethylphenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate.

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

The canonical SMILES for methyl 2-[6-(2-ethylphenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate is CCc1ccccc1N1C(C)=CN2C1=NC1C2C(=O)N(CC(=O)OC)C(=O)N1C.

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

The InChIKey is WFODTAZOOPAZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-5-13-8-6-7-9-14(13)25-12(2)10-23-16-17(21-19(23)25)22(3)20(28)24(18(16)27)11-15(26)29-4/h6-10,16-17H,5,11H2,1-4H3.

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

methyl 2-[6-(2-ethylphenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate has a molecular weight of 397.44 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-(2-ethylphenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate is sourced from PubChem (CID 73280981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).