8-(1,3-benzodioxol-5-ylmethylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione

C23H23N5O4 — CID 1258873

About 8-(1,3-benzodioxol-5-ylmethylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione

8-(1,3-benzodioxol-5-ylmethylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione (PubChem CID 1258873) has the molecular formula C23H23N5O4 and a molecular weight of 433.47 g/mol. Its IUPAC name is 8-(1,3-benzodioxol-5-ylmethylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 8-(1,3-benzodioxol-5-ylmethylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
• PubChem CID: 1258873
• Molecular Formula: C23H23N5O4
• Molecular Weight: 433.47 g/mol
• Exact Mass: 433.18
• IUPAC Name: 8-(1,3-benzodioxol-5-ylmethylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
• SMILES: Cc1cccc(Cn2c(NCc3ccc4c(c3)OCO4)nc3c2c(=O)n(C)c(=O)n3C)c1
• InChI: InChI=1S/C23H23N5O4/c1-14-5-4-6-16(9-14)12-28-19-20(26(2)23(30)27(3)21(19)29)25-22(28)24-11-15-7-8-17-18(10-15)32-13-31-17/h4-10H,11-13H2,1-3H3,(H,24,25)
• InChIKey: RSUBGPJHWAUQCY-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 92.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.47
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-(1,3-benzodioxol-5-ylmethylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?

The IUPAC name of 8-(1,3-benzodioxol-5-ylmethylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione (CID 1258873) is 8-(1,3-benzodioxol-5-ylmethylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione.

What is the SMILES notation for 8-(1,3-benzodioxol-5-ylmethylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?

The canonical SMILES for 8-(1,3-benzodioxol-5-ylmethylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione is Cc1cccc(Cn2c(NCc3ccc4c(c3)OCO4)nc3c2c(=O)n(C)c(=O)n3C)c1.

What is the InChIKey of 8-(1,3-benzodioxol-5-ylmethylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?

The InChIKey is RSUBGPJHWAUQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O4/c1-14-5-4-6-16(9-14)12-28-19-20(26(2)23(30)27(3)21(19)29)25-22(28)24-11-15-7-8-17-18(10-15)32-13-31-17/h4-10H,11-13H2,1-3H3,(H,24,25).

What are the key properties of 8-(1,3-benzodioxol-5-ylmethylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?

8-(1,3-benzodioxol-5-ylmethylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione has a molecular weight of 433.47 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(1,3-benzodioxol-5-ylmethylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 1258873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).