2-(3-hydroxypropyl)-6-(2-methoxyphenyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

C20H25N5O4 — CID 78369361

About 2-(3-hydroxypropyl)-6-(2-methoxyphenyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

2-(3-hydroxypropyl)-6-(2-methoxyphenyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 78369361) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is 2-(3-hydroxypropyl)-6-(2-methoxyphenyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

• Compound Name: 2-(3-hydroxypropyl)-6-(2-methoxyphenyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
• PubChem CID: 78369361
• Molecular Formula: C20H25N5O4
• Molecular Weight: 399.45 g/mol
• Exact Mass: 399.19
• IUPAC Name: 2-(3-hydroxypropyl)-6-(2-methoxyphenyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
• SMILES: COc1ccccc1N1C2=NC3C(C(=O)N(CCCO)C(=O)N3C)N2C(C)=C1C
• InChI: InChI=1S/C20H25N5O4/c1-12-13(2)25-16-17(22(3)20(28)23(18(16)27)10-7-11-26)21-19(25)24(12)14-8-5-6-9-15(14)29-4/h5-6,8-9,16-17,26H,7,10-11H2,1-4H3
• InChIKey: AHUAMUHGAGNHGI-UHFFFAOYSA-N
• XLogP: 1.41
• TPSA: 88.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.45
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-(3-hydroxypropyl)-6-(2-methoxyphenyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 78369361) is 2-(3-hydroxypropyl)-6-(2-methoxyphenyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

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

The canonical SMILES for 2-(3-hydroxypropyl)-6-(2-methoxyphenyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is COc1ccccc1N1C2=NC3C(C(=O)N(CCCO)C(=O)N3C)N2C(C)=C1C.

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

The InChIKey is AHUAMUHGAGNHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4/c1-12-13(2)25-16-17(22(3)20(28)23(18(16)27)10-7-11-26)21-19(25)24(12)14-8-5-6-9-15(14)29-4/h5-6,8-9,16-17,26H,7,10-11H2,1-4H3.

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

2-(3-hydroxypropyl)-6-(2-methoxyphenyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 399.45 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-hydroxypropyl)-6-(2-methoxyphenyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 78369361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).