6-(2,4-dimethoxyphenyl)-2-(3-hydroxypropyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione

C21H25N5O5 — CID 4888818

About 6-(2,4-dimethoxyphenyl)-2-(3-hydroxypropyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione

6-(2,4-dimethoxyphenyl)-2-(3-hydroxypropyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 4888818) has the molecular formula C21H25N5O5 and a molecular weight of 427.46 g/mol. Its IUPAC name is 6-(2,4-dimethoxyphenyl)-2-(3-hydroxypropyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

• Compound Name: 6-(2,4-dimethoxyphenyl)-2-(3-hydroxypropyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
• PubChem CID: 4888818
• Molecular Formula: C21H25N5O5
• Molecular Weight: 427.46 g/mol
• Exact Mass: 427.19
• IUPAC Name: 6-(2,4-dimethoxyphenyl)-2-(3-hydroxypropyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
• SMILES: COc1ccc(-n2c(C)c(C)n3c4c(=O)n(CCCO)c(=O)n(C)c4nc23)c(OC)c1
• InChI: InChI=1S/C21H25N5O5/c1-12-13(2)26-17-18(23(3)21(29)24(19(17)28)9-6-10-27)22-20(26)25(12)15-8-7-14(30-4)11-16(15)31-5/h7-8,11,27H,6,9-10H2,1-5H3
• InChIKey: WPVCLMKPISXODX-UHFFFAOYSA-N
• XLogP: 1.16
• TPSA: 104.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.46
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dimethoxyphenyl)-2-(3-hydroxypropyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione?

The IUPAC name of 6-(2,4-dimethoxyphenyl)-2-(3-hydroxypropyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione (CID 4888818) is 6-(2,4-dimethoxyphenyl)-2-(3-hydroxypropyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione.

What is the SMILES notation for 6-(2,4-dimethoxyphenyl)-2-(3-hydroxypropyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione?

The canonical SMILES for 6-(2,4-dimethoxyphenyl)-2-(3-hydroxypropyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione is COc1ccc(-n2c(C)c(C)n3c4c(=O)n(CCCO)c(=O)n(C)c4nc23)c(OC)c1.

What is the InChIKey of 6-(2,4-dimethoxyphenyl)-2-(3-hydroxypropyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione?

The InChIKey is WPVCLMKPISXODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O5/c1-12-13(2)26-17-18(23(3)21(29)24(19(17)28)9-6-10-27)22-20(26)25(12)15-8-7-14(30-4)11-16(15)31-5/h7-8,11,27H,6,9-10H2,1-5H3.

What are the key properties of 6-(2,4-dimethoxyphenyl)-2-(3-hydroxypropyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione?

6-(2,4-dimethoxyphenyl)-2-(3-hydroxypropyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 427.46 g/mol, XLogP of 1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,4-dimethoxyphenyl)-2-(3-hydroxypropyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 4888818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).