7-(2-phenylethyl)-3-propan-2-ylpurine-2,6-dione

C16H18N4O2 — CID 175239841

IUPAC7-(2-phenylethyl)-3-propan-2-ylpurine-2,6-dione
SMILESCC(C)n1c(=O)[nH]c(=O)c2c1ncn2CCc1ccccc1
InChIInChI=1S/C16H18N4O2/c1-11(2)20-14-13(15(21)18-16(20)22)19(10-17-14)9-8-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,18,21,22)
InChIKeyRSBOQJCENOFWMR-UHFFFAOYSA-N
MW298.35 g/mol
LogP1.71
Rot. Bonds4

About 7-(2-phenylethyl)-3-propan-2-ylpurine-2,6-dione

7-(2-phenylethyl)-3-propan-2-ylpurine-2,6-dione (PubChem CID 175239841) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 7-(2-phenylethyl)-3-propan-2-ylpurine-2,6-dione.

Molecular Properties

Compound Name7-(2-phenylethyl)-3-propan-2-ylpurine-2,6-dione
PubChem CID175239841
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name7-(2-phenylethyl)-3-propan-2-ylpurine-2,6-dione
SMILESCC(C)n1c(=O)[nH]c(=O)c2c1ncn2CCc1ccccc1
InChIInChI=1S/C16H18N4O2/c1-11(2)20-14-13(15(21)18-16(20)22)19(10-17-14)9-8-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,18,21,22)
InChIKeyRSBOQJCENOFWMR-UHFFFAOYSA-N
XLogP1.71
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-(2-phenylethyl)-3-propan-2-ylpurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(2-phenylethyl)-3-propan-2-ylpurine-2,6-dione?
The IUPAC name of 7-(2-phenylethyl)-3-propan-2-ylpurine-2,6-dione (CID 175239841) is 7-(2-phenylethyl)-3-propan-2-ylpurine-2,6-dione.
What is the SMILES notation for 7-(2-phenylethyl)-3-propan-2-ylpurine-2,6-dione?
The canonical SMILES for 7-(2-phenylethyl)-3-propan-2-ylpurine-2,6-dione is CC(C)n1c(=O)[nH]c(=O)c2c1ncn2CCc1ccccc1.
What is the InChIKey of 7-(2-phenylethyl)-3-propan-2-ylpurine-2,6-dione?
The InChIKey is RSBOQJCENOFWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-11(2)20-14-13(15(21)18-16(20)22)19(10-17-14)9-8-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,18,21,22).
What are the key properties of 7-(2-phenylethyl)-3-propan-2-ylpurine-2,6-dione?
7-(2-phenylethyl)-3-propan-2-ylpurine-2,6-dione has a molecular weight of 298.35 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-phenylethyl)-3-propan-2-ylpurine-2,6-dione is sourced from PubChem (CID 175239841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).