2-[(4-fluorophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione

C22H22FN5O3 — CID 78369445

About 2-[(4-fluorophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione

2-[(4-fluorophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 78369445) has the molecular formula C22H22FN5O3 and a molecular weight of 423.45 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(4-fluorophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
• PubChem CID: 78369445
• Molecular Formula: C22H22FN5O3
• Molecular Weight: 423.45 g/mol
• Exact Mass: 423.17
• IUPAC Name: 2-[(4-fluorophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
• SMILES: COc1ccc(N2CCN3C2=NC2C3C(=O)N(Cc3ccc(F)cc3)C(=O)N2C)cc1
• InChI: InChI=1S/C22H22FN5O3/c1-25-19-18(20(29)28(22(25)30)13-14-3-5-15(23)6-4-14)27-12-11-26(21(27)24-19)16-7-9-17(31-2)10-8-16/h3-10,18-19H,11-13H2,1-2H3
• InChIKey: XHTJDIIHQXEMJK-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 68.69 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.45
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(4-fluorophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione (CID 78369445) is 2-[(4-fluorophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione.

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

The canonical SMILES for 2-[(4-fluorophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione is COc1ccc(N2CCN3C2=NC2C3C(=O)N(Cc3ccc(F)cc3)C(=O)N2C)cc1.

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

The InChIKey is XHTJDIIHQXEMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O3/c1-25-19-18(20(29)28(22(25)30)13-14-3-5-15(23)6-4-14)27-12-11-26(21(27)24-19)16-7-9-17(31-2)10-8-16/h3-10,18-19H,11-13H2,1-2H3.

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

2-[(4-fluorophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 423.45 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-fluorophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 78369445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).