1-methyl-5-[(3-methylphenyl)methyl]-8-(4-phenylmethoxyphenyl)purino[8,9-c][1,2,4]triazole-2,4-dione

C28H24N6O3 — CID 27369515

About 1-methyl-5-[(3-methylphenyl)methyl]-8-(4-phenylmethoxyphenyl)purino[8,9-c][1,2,4]triazole-2,4-dione

1-methyl-5-[(3-methylphenyl)methyl]-8-(4-phenylmethoxyphenyl)purino[8,9-c][1,2,4]triazole-2,4-dione (PubChem CID 27369515) has the molecular formula C28H24N6O3 and a molecular weight of 492.54 g/mol. Its IUPAC name is 1-methyl-5-[(3-methylphenyl)methyl]-8-(4-phenylmethoxyphenyl)purino[8,9-c][1,2,4]triazole-2,4-dione.

Molecular Properties

• Compound Name: 1-methyl-5-[(3-methylphenyl)methyl]-8-(4-phenylmethoxyphenyl)purino[8,9-c][1,2,4]triazole-2,4-dione
• PubChem CID: 27369515
• Molecular Formula: C28H24N6O3
• Molecular Weight: 492.54 g/mol
• Exact Mass: 492.19
• IUPAC Name: 1-methyl-5-[(3-methylphenyl)methyl]-8-(4-phenylmethoxyphenyl)purino[8,9-c][1,2,4]triazole-2,4-dione
• SMILES: Cc1cccc(Cn2c3c(=O)[nH]c(=O)n(C)c3n3c(-c4ccc(OCc5ccccc5)cc4)nnc23)c1
• InChI: InChI=1S/C28H24N6O3/c1-18-7-6-10-20(15-18)16-33-23-25(35)29-28(36)32(2)26(23)34-24(30-31-27(33)34)21-11-13-22(14-12-21)37-17-19-8-4-3-5-9-19/h3-15H,16-17H2,1-2H3,(H,29,35,36)
• InChIKey: DXHCKAFYHBTNTI-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 99.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.54
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[(3-methylphenyl)methyl]-8-(4-phenylmethoxyphenyl)purino[8,9-c][1,2,4]triazole-2,4-dione?

The IUPAC name of 1-methyl-5-[(3-methylphenyl)methyl]-8-(4-phenylmethoxyphenyl)purino[8,9-c][1,2,4]triazole-2,4-dione (CID 27369515) is 1-methyl-5-[(3-methylphenyl)methyl]-8-(4-phenylmethoxyphenyl)purino[8,9-c][1,2,4]triazole-2,4-dione.

What is the SMILES notation for 1-methyl-5-[(3-methylphenyl)methyl]-8-(4-phenylmethoxyphenyl)purino[8,9-c][1,2,4]triazole-2,4-dione?

The canonical SMILES for 1-methyl-5-[(3-methylphenyl)methyl]-8-(4-phenylmethoxyphenyl)purino[8,9-c][1,2,4]triazole-2,4-dione is Cc1cccc(Cn2c3c(=O)[nH]c(=O)n(C)c3n3c(-c4ccc(OCc5ccccc5)cc4)nnc23)c1.

What is the InChIKey of 1-methyl-5-[(3-methylphenyl)methyl]-8-(4-phenylmethoxyphenyl)purino[8,9-c][1,2,4]triazole-2,4-dione?

The InChIKey is DXHCKAFYHBTNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O3/c1-18-7-6-10-20(15-18)16-33-23-25(35)29-28(36)32(2)26(23)34-24(30-31-27(33)34)21-11-13-22(14-12-21)37-17-19-8-4-3-5-9-19/h3-15H,16-17H2,1-2H3,(H,29,35,36).

What are the key properties of 1-methyl-5-[(3-methylphenyl)methyl]-8-(4-phenylmethoxyphenyl)purino[8,9-c][1,2,4]triazole-2,4-dione?

1-methyl-5-[(3-methylphenyl)methyl]-8-(4-phenylmethoxyphenyl)purino[8,9-c][1,2,4]triazole-2,4-dione has a molecular weight of 492.54 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-5-[(3-methylphenyl)methyl]-8-(4-phenylmethoxyphenyl)purino[8,9-c][1,2,4]triazole-2,4-dione is sourced from PubChem (CID 27369515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).