1-(2-phenylethyl)-3,7-dihydropurine-2,6-dione

C13H12N4O2 — CID 14969717

IUPAC1-(2-phenylethyl)-3,7-dihydropurine-2,6-dione
SMILESO=c1[nH]c2nc[nH]c2c(=O)n1CCc1ccccc1
InChIInChI=1S/C13H12N4O2/c18-12-10-11(15-8-14-10)16-13(19)17(12)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,14,15)(H,16,19)
InChIKeyWZIAGOQSFXTMAJ-UHFFFAOYSA-N
MW256.26 g/mol
LogP0.66
Rot. Bonds3

About 1-(2-phenylethyl)-3,7-dihydropurine-2,6-dione

1-(2-phenylethyl)-3,7-dihydropurine-2,6-dione (PubChem CID 14969717) has the molecular formula C13H12N4O2 and a molecular weight of 256.26 g/mol. Its IUPAC name is 1-(2-phenylethyl)-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name1-(2-phenylethyl)-3,7-dihydropurine-2,6-dione
PubChem CID14969717
Molecular FormulaC13H12N4O2
Molecular Weight256.26 g/mol
Exact Mass256.10
IUPAC Name1-(2-phenylethyl)-3,7-dihydropurine-2,6-dione
SMILESO=c1[nH]c2nc[nH]c2c(=O)n1CCc1ccccc1
InChIInChI=1S/C13H12N4O2/c18-12-10-11(15-8-14-10)16-13(19)17(12)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,14,15)(H,16,19)
InChIKeyWZIAGOQSFXTMAJ-UHFFFAOYSA-N
XLogP0.66
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethyl)-3,7-dihydropurine-2,6-dione?
The IUPAC name of 1-(2-phenylethyl)-3,7-dihydropurine-2,6-dione (CID 14969717) is 1-(2-phenylethyl)-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 1-(2-phenylethyl)-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 1-(2-phenylethyl)-3,7-dihydropurine-2,6-dione is O=c1[nH]c2nc[nH]c2c(=O)n1CCc1ccccc1.
What is the InChIKey of 1-(2-phenylethyl)-3,7-dihydropurine-2,6-dione?
The InChIKey is WZIAGOQSFXTMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2/c18-12-10-11(15-8-14-10)16-13(19)17(12)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,14,15)(H,16,19).
What are the key properties of 1-(2-phenylethyl)-3,7-dihydropurine-2,6-dione?
1-(2-phenylethyl)-3,7-dihydropurine-2,6-dione has a molecular weight of 256.26 g/mol, XLogP of 0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethyl)-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 14969717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).