1-ethyl-8-phenyl-3,7-dihydropurine-2,6-dione

C13H12N4O2 — CID 640847

IUPAC1-ethyl-8-phenyl-3,7-dihydropurine-2,6-dione
SMILESCCn1c(=O)[nH]c2nc(-c3ccccc3)[nH]c2c1=O
InChIInChI=1S/C13H12N4O2/c1-2-17-12(18)9-11(16-13(17)19)15-10(14-9)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,14,15)(H,16,19)
InChIKeyCLFCOXMMCBVJJB-UHFFFAOYSA-N
MW256.26 g/mol
LogP1.10
Rot. Bonds2

About 1-ethyl-8-phenyl-3,7-dihydropurine-2,6-dione

1-ethyl-8-phenyl-3,7-dihydropurine-2,6-dione (PubChem CID 640847) has the molecular formula C13H12N4O2 and a molecular weight of 256.26 g/mol. Its IUPAC name is 1-ethyl-8-phenyl-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name1-ethyl-8-phenyl-3,7-dihydropurine-2,6-dione
PubChem CID640847
Molecular FormulaC13H12N4O2
Molecular Weight256.26 g/mol
Exact Mass256.10
IUPAC Name1-ethyl-8-phenyl-3,7-dihydropurine-2,6-dione
SMILESCCn1c(=O)[nH]c2nc(-c3ccccc3)[nH]c2c1=O
InChIInChI=1S/C13H12N4O2/c1-2-17-12(18)9-11(16-13(17)19)15-10(14-9)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,14,15)(H,16,19)
InChIKeyCLFCOXMMCBVJJB-UHFFFAOYSA-N
XLogP1.10
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-8-phenyl-3,7-dihydropurine-2,6-dione?
The IUPAC name of 1-ethyl-8-phenyl-3,7-dihydropurine-2,6-dione (CID 640847) is 1-ethyl-8-phenyl-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 1-ethyl-8-phenyl-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 1-ethyl-8-phenyl-3,7-dihydropurine-2,6-dione is CCn1c(=O)[nH]c2nc(-c3ccccc3)[nH]c2c1=O.
What is the InChIKey of 1-ethyl-8-phenyl-3,7-dihydropurine-2,6-dione?
The InChIKey is CLFCOXMMCBVJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2/c1-2-17-12(18)9-11(16-13(17)19)15-10(14-9)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,14,15)(H,16,19).
What are the key properties of 1-ethyl-8-phenyl-3,7-dihydropurine-2,6-dione?
1-ethyl-8-phenyl-3,7-dihydropurine-2,6-dione has a molecular weight of 256.26 g/mol, XLogP of 1.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-8-phenyl-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 640847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).