7,9-dimethyl-1-[(3-methylphenyl)methyl]-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione

C23H22N6O2 — CID 16626712

About 7,9-dimethyl-1-[(3-methylphenyl)methyl]-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione

7,9-dimethyl-1-[(3-methylphenyl)methyl]-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (PubChem CID 16626712) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is 7,9-dimethyl-1-[(3-methylphenyl)methyl]-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.

Molecular Properties

• Compound Name: 7,9-dimethyl-1-[(3-methylphenyl)methyl]-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
• PubChem CID: 16626712
• Molecular Formula: C23H22N6O2
• Molecular Weight: 414.47 g/mol
• Exact Mass: 414.18
• IUPAC Name: 7,9-dimethyl-1-[(3-methylphenyl)methyl]-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
• SMILES: Cc1cccc(CN2N=C(c3ccccc3)Cn3c2nc2c3c(=O)n(C)c(=O)n2C)c1
• InChI: InChI=1S/C23H22N6O2/c1-15-8-7-9-16(12-15)13-29-22-24-20-19(21(30)27(3)23(31)26(20)2)28(22)14-18(25-29)17-10-5-4-6-11-17/h4-12H,13-14H2,1-3H3
• InChIKey: ANPSGEGISCILTO-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 77.42 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.47
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7,9-dimethyl-1-[(3-methylphenyl)methyl]-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?

The IUPAC name of 7,9-dimethyl-1-[(3-methylphenyl)methyl]-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (CID 16626712) is 7,9-dimethyl-1-[(3-methylphenyl)methyl]-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.

What is the SMILES notation for 7,9-dimethyl-1-[(3-methylphenyl)methyl]-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?

The canonical SMILES for 7,9-dimethyl-1-[(3-methylphenyl)methyl]-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is Cc1cccc(CN2N=C(c3ccccc3)Cn3c2nc2c3c(=O)n(C)c(=O)n2C)c1.

What is the InChIKey of 7,9-dimethyl-1-[(3-methylphenyl)methyl]-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?

The InChIKey is ANPSGEGISCILTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2/c1-15-8-7-9-16(12-15)13-29-22-24-20-19(21(30)27(3)23(31)26(20)2)28(22)14-18(25-29)17-10-5-4-6-11-17/h4-12H,13-14H2,1-3H3.

What are the key properties of 7,9-dimethyl-1-[(3-methylphenyl)methyl]-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?

7,9-dimethyl-1-[(3-methylphenyl)methyl]-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione has a molecular weight of 414.47 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7,9-dimethyl-1-[(3-methylphenyl)methyl]-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is sourced from PubChem (CID 16626712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).