1,3-diethyl-8-phenyl-7H-purine-2,6-dione

C15H16N4O2 — CID 1328

IUPAC1,3-diethyl-8-phenyl-7H-purine-2,6-dione
SMILESCCn1c(=O)c2[nH]c(-c3ccccc3)nc2n(CC)c1=O
InChIInChI=1S/C15H16N4O2/c1-3-18-13-11(14(20)19(4-2)15(18)21)16-12(17-13)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,16,17)
InChIKeyLVSWNSHUTPWCNF-UHFFFAOYSA-N
MW284.32 g/mol
LogP1.59
Rot. Bonds3

About 1,3-diethyl-8-phenyl-7H-purine-2,6-dione

1,3-diethyl-8-phenyl-7H-purine-2,6-dione (PubChem CID 1328) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is 1,3-diethyl-8-phenyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name1,3-diethyl-8-phenyl-7H-purine-2,6-dione
PubChem CID1328
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC Name1,3-diethyl-8-phenyl-7H-purine-2,6-dione
SMILESCCn1c(=O)c2[nH]c(-c3ccccc3)nc2n(CC)c1=O
InChIInChI=1S/C15H16N4O2/c1-3-18-13-11(14(20)19(4-2)15(18)21)16-12(17-13)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,16,17)
InChIKeyLVSWNSHUTPWCNF-UHFFFAOYSA-N
XLogP1.59
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-8-phenyl-7H-purine-2,6-dione?
The IUPAC name of 1,3-diethyl-8-phenyl-7H-purine-2,6-dione (CID 1328) is 1,3-diethyl-8-phenyl-7H-purine-2,6-dione.
What is the SMILES notation for 1,3-diethyl-8-phenyl-7H-purine-2,6-dione?
The canonical SMILES for 1,3-diethyl-8-phenyl-7H-purine-2,6-dione is CCn1c(=O)c2[nH]c(-c3ccccc3)nc2n(CC)c1=O.
What is the InChIKey of 1,3-diethyl-8-phenyl-7H-purine-2,6-dione?
The InChIKey is LVSWNSHUTPWCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2/c1-3-18-13-11(14(20)19(4-2)15(18)21)16-12(17-13)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 1,3-diethyl-8-phenyl-7H-purine-2,6-dione?
1,3-diethyl-8-phenyl-7H-purine-2,6-dione has a molecular weight of 284.32 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-8-phenyl-7H-purine-2,6-dione is sourced from PubChem (CID 1328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).