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

C21H23N5O4 — CID 16613890

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

methyl 2-[6-(4-ethylphenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate (PubChem CID 16613890) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is methyl 2-[6-(4-ethylphenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[6-(4-ethylphenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
• PubChem CID: 16613890
• Molecular Formula: C21H23N5O4
• Molecular Weight: 409.45 g/mol
• Exact Mass: 409.18
• IUPAC Name: methyl 2-[6-(4-ethylphenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
• SMILES: CCc1ccc(-n2c(C)c(C)n3c4c(=O)n(CC(=O)OC)c(=O)n(C)c4nc23)cc1
• InChI: InChI=1S/C21H23N5O4/c1-6-14-7-9-15(10-8-14)25-12(2)13(3)26-17-18(22-20(25)26)23(4)21(29)24(19(17)28)11-16(27)30-5/h7-10H,6,11H2,1-5H3
• InChIKey: SHRWABNFCJQCKQ-UHFFFAOYSA-N
• XLogP: 1.49
• TPSA: 92.53 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.45
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 2-[6-(4-ethylphenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate (CID 16613890) is methyl 2-[6-(4-ethylphenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate.

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

The canonical SMILES for methyl 2-[6-(4-ethylphenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate is CCc1ccc(-n2c(C)c(C)n3c4c(=O)n(CC(=O)OC)c(=O)n(C)c4nc23)cc1.

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

The InChIKey is SHRWABNFCJQCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-6-14-7-9-15(10-8-14)25-12(2)13(3)26-17-18(22-20(25)26)23(4)21(29)24(19(17)28)11-16(27)30-5/h7-10H,6,11H2,1-5H3.

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

methyl 2-[6-(4-ethylphenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate has a molecular weight of 409.45 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-(4-ethylphenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate is sourced from PubChem (CID 16613890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).