3-methyl-1-(2-phenylethyl)-7H-purine-2,6-dione

C14H14N4O2 — CID 10869347

IUPAC3-methyl-1-(2-phenylethyl)-7H-purine-2,6-dione
SMILESCn1c(=O)n(CCc2ccccc2)c(=O)c2[nH]cnc21
InChIInChI=1S/C14H14N4O2/c1-17-12-11(15-9-16-12)13(19)18(14(17)20)8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,15,16)
InChIKeyFVUNKKIGHICYFX-UHFFFAOYSA-N
MW270.29 g/mol
LogP0.67
Rot. Bonds3

About 3-methyl-1-(2-phenylethyl)-7H-purine-2,6-dione

3-methyl-1-(2-phenylethyl)-7H-purine-2,6-dione (PubChem CID 10869347) has the molecular formula C14H14N4O2 and a molecular weight of 270.29 g/mol. Its IUPAC name is 3-methyl-1-(2-phenylethyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-1-(2-phenylethyl)-7H-purine-2,6-dione
PubChem CID10869347
Molecular FormulaC14H14N4O2
Molecular Weight270.29 g/mol
Exact Mass270.11
IUPAC Name3-methyl-1-(2-phenylethyl)-7H-purine-2,6-dione
SMILESCn1c(=O)n(CCc2ccccc2)c(=O)c2[nH]cnc21
InChIInChI=1S/C14H14N4O2/c1-17-12-11(15-9-16-12)13(19)18(14(17)20)8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,15,16)
InChIKeyFVUNKKIGHICYFX-UHFFFAOYSA-N
XLogP0.67
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-methyl-1-(2-phenylethyl)-7H-purine-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 3-methyl-1-(2-phenylethyl)-7H-purine-2,6-dione?
The IUPAC name of 3-methyl-1-(2-phenylethyl)-7H-purine-2,6-dione (CID 10869347) is 3-methyl-1-(2-phenylethyl)-7H-purine-2,6-dione.
What is the SMILES notation for 3-methyl-1-(2-phenylethyl)-7H-purine-2,6-dione?
The canonical SMILES for 3-methyl-1-(2-phenylethyl)-7H-purine-2,6-dione is Cn1c(=O)n(CCc2ccccc2)c(=O)c2[nH]cnc21.
What is the InChIKey of 3-methyl-1-(2-phenylethyl)-7H-purine-2,6-dione?
The InChIKey is FVUNKKIGHICYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2/c1-17-12-11(15-9-16-12)13(19)18(14(17)20)8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,15,16).
What are the key properties of 3-methyl-1-(2-phenylethyl)-7H-purine-2,6-dione?
3-methyl-1-(2-phenylethyl)-7H-purine-2,6-dione has a molecular weight of 270.29 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-phenylethyl)-7H-purine-2,6-dione is sourced from PubChem (CID 10869347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).