1-benzyl-3-(2-methylphenyl)-7H-purine-2,6-dione

C19H16N4O2 — CID 2823068

IUPAC1-benzyl-3-(2-methylphenyl)-7H-purine-2,6-dione
SMILESCc1ccccc1-n1c(=O)n(Cc2ccccc2)c(=O)c2[nH]cnc21
InChIInChI=1S/C19H16N4O2/c1-13-7-5-6-10-15(13)23-17-16(20-12-21-17)18(24)22(19(23)25)11-14-8-3-2-4-9-14/h2-10,12H,11H2,1H3,(H,20,21)
InChIKeyQMQODBDFNQBURQ-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.23
Rot. Bonds3

About 1-benzyl-3-(2-methylphenyl)-7H-purine-2,6-dione

1-benzyl-3-(2-methylphenyl)-7H-purine-2,6-dione (PubChem CID 2823068) has the molecular formula C19H16N4O2 and a molecular weight of 332.36 g/mol. Its IUPAC name is 1-benzyl-3-(2-methylphenyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name1-benzyl-3-(2-methylphenyl)-7H-purine-2,6-dione
PubChem CID2823068
Molecular FormulaC19H16N4O2
Molecular Weight332.36 g/mol
Exact Mass332.13
IUPAC Name1-benzyl-3-(2-methylphenyl)-7H-purine-2,6-dione
SMILESCc1ccccc1-n1c(=O)n(Cc2ccccc2)c(=O)c2[nH]cnc21
InChIInChI=1S/C19H16N4O2/c1-13-7-5-6-10-15(13)23-17-16(20-12-21-17)18(24)22(19(23)25)11-14-8-3-2-4-9-14/h2-10,12H,11H2,1H3,(H,20,21)
InChIKeyQMQODBDFNQBURQ-UHFFFAOYSA-N
XLogP2.23
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2-methylphenyl)-7H-purine-2,6-dione?
The IUPAC name of 1-benzyl-3-(2-methylphenyl)-7H-purine-2,6-dione (CID 2823068) is 1-benzyl-3-(2-methylphenyl)-7H-purine-2,6-dione.
What is the SMILES notation for 1-benzyl-3-(2-methylphenyl)-7H-purine-2,6-dione?
The canonical SMILES for 1-benzyl-3-(2-methylphenyl)-7H-purine-2,6-dione is Cc1ccccc1-n1c(=O)n(Cc2ccccc2)c(=O)c2[nH]cnc21.
What is the InChIKey of 1-benzyl-3-(2-methylphenyl)-7H-purine-2,6-dione?
The InChIKey is QMQODBDFNQBURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2/c1-13-7-5-6-10-15(13)23-17-16(20-12-21-17)18(24)22(19(23)25)11-14-8-3-2-4-9-14/h2-10,12H,11H2,1H3,(H,20,21).
What are the key properties of 1-benzyl-3-(2-methylphenyl)-7H-purine-2,6-dione?
1-benzyl-3-(2-methylphenyl)-7H-purine-2,6-dione has a molecular weight of 332.36 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2-methylphenyl)-7H-purine-2,6-dione is sourced from PubChem (CID 2823068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).