6-(2-hydroxyethyl)-4,7,8-trimethyl-2-[(E)-3-phenylprop-2-enyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

C21H25N5O3 — CID 167997006

About 6-(2-hydroxyethyl)-4,7,8-trimethyl-2-[(E)-3-phenylprop-2-enyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

6-(2-hydroxyethyl)-4,7,8-trimethyl-2-[(E)-3-phenylprop-2-enyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 167997006) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 6-(2-hydroxyethyl)-4,7,8-trimethyl-2-[(E)-3-phenylprop-2-enyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

• Compound Name: 6-(2-hydroxyethyl)-4,7,8-trimethyl-2-[(E)-3-phenylprop-2-enyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
• PubChem CID: 167997006
• Molecular Formula: C21H25N5O3
• Molecular Weight: 395.46 g/mol
• Exact Mass: 395.20
• IUPAC Name: 6-(2-hydroxyethyl)-4,7,8-trimethyl-2-[(E)-3-phenylprop-2-enyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
• SMILES: CC1=C(C)N2C(=NC3C2C(=O)N(C/C=C/c2ccccc2)C(=O)N3C)N1CCO
• InChI: InChI=1S/C21H25N5O3/c1-14-15(2)26-17-18(22-20(26)24(14)12-13-27)23(3)21(29)25(19(17)28)11-7-10-16-8-5-4-6-9-16/h4-10,17-18,27H,11-13H2,1-3H3/b10-7+
• InChIKey: ZYEPEXQZSJSJBA-JXMROGBWSA-N
• XLogP: 1.52
• TPSA: 79.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.46
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxyethyl)-4,7,8-trimethyl-2-[(E)-3-phenylprop-2-enyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?

The IUPAC name of 6-(2-hydroxyethyl)-4,7,8-trimethyl-2-[(E)-3-phenylprop-2-enyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 167997006) is 6-(2-hydroxyethyl)-4,7,8-trimethyl-2-[(E)-3-phenylprop-2-enyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

What is the SMILES notation for 6-(2-hydroxyethyl)-4,7,8-trimethyl-2-[(E)-3-phenylprop-2-enyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?

The canonical SMILES for 6-(2-hydroxyethyl)-4,7,8-trimethyl-2-[(E)-3-phenylprop-2-enyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is CC1=C(C)N2C(=NC3C2C(=O)N(C/C=C/c2ccccc2)C(=O)N3C)N1CCO.

What is the InChIKey of 6-(2-hydroxyethyl)-4,7,8-trimethyl-2-[(E)-3-phenylprop-2-enyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?

The InChIKey is ZYEPEXQZSJSJBA-JXMROGBWSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-14-15(2)26-17-18(22-20(26)24(14)12-13-27)23(3)21(29)25(19(17)28)11-7-10-16-8-5-4-6-9-16/h4-10,17-18,27H,11-13H2,1-3H3/b10-7+.

What are the key properties of 6-(2-hydroxyethyl)-4,7,8-trimethyl-2-[(E)-3-phenylprop-2-enyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?

6-(2-hydroxyethyl)-4,7,8-trimethyl-2-[(E)-3-phenylprop-2-enyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 395.46 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-hydroxyethyl)-4,7,8-trimethyl-2-[(E)-3-phenylprop-2-enyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 167997006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).