methyl 3-[6-(2,5-dimethoxyphenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]propanoate

C22H25N5O6 — CID 16616190

About methyl 3-[6-(2,5-dimethoxyphenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]propanoate

methyl 3-[6-(2,5-dimethoxyphenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]propanoate (PubChem CID 16616190) has the molecular formula C22H25N5O6 and a molecular weight of 455.47 g/mol. Its IUPAC name is methyl 3-[6-(2,5-dimethoxyphenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[6-(2,5-dimethoxyphenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]propanoate
• PubChem CID: 16616190
• Molecular Formula: C22H25N5O6
• Molecular Weight: 455.47 g/mol
• Exact Mass: 455.18
• IUPAC Name: methyl 3-[6-(2,5-dimethoxyphenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]propanoate
• SMILES: COC(=O)CCn1c(=O)c2c(nc3n(-c4cc(OC)ccc4OC)c(C)c(C)n23)n(C)c1=O
• InChI: InChI=1S/C22H25N5O6/c1-12-13(2)27-18-19(24(3)22(30)25(20(18)29)10-9-17(28)33-6)23-21(27)26(12)15-11-14(31-4)7-8-16(15)32-5/h7-8,11H,9-10H2,1-6H3
• InChIKey: BQNWMUHGRNWYML-UHFFFAOYSA-N
• XLogP: 1.34
• TPSA: 110.99 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.47
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-(2,5-dimethoxyphenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]propanoate?

The IUPAC name of methyl 3-[6-(2,5-dimethoxyphenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]propanoate (CID 16616190) is methyl 3-[6-(2,5-dimethoxyphenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]propanoate.

What is the SMILES notation for methyl 3-[6-(2,5-dimethoxyphenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]propanoate?

The canonical SMILES for methyl 3-[6-(2,5-dimethoxyphenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]propanoate is COC(=O)CCn1c(=O)c2c(nc3n(-c4cc(OC)ccc4OC)c(C)c(C)n23)n(C)c1=O.

What is the InChIKey of methyl 3-[6-(2,5-dimethoxyphenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]propanoate?

The InChIKey is BQNWMUHGRNWYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O6/c1-12-13(2)27-18-19(24(3)22(30)25(20(18)29)10-9-17(28)33-6)23-21(27)26(12)15-11-14(31-4)7-8-16(15)32-5/h7-8,11H,9-10H2,1-6H3.

What are the key properties of methyl 3-[6-(2,5-dimethoxyphenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]propanoate?

methyl 3-[6-(2,5-dimethoxyphenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]propanoate has a molecular weight of 455.47 g/mol, XLogP of 1.34, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[6-(2,5-dimethoxyphenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]propanoate is sourced from PubChem (CID 16616190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).