3-methyl-8-(2-phenylethyl)-7H-purine-2,6-dione

C14H14N4O2 — CID 115925676

IUPAC3-methyl-8-(2-phenylethyl)-7H-purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2[nH]c(CCc3ccccc3)nc21
InChIInChI=1S/C14H14N4O2/c1-18-12-11(13(19)17-14(18)20)15-10(16-12)8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,15,16)(H,17,19,20)
InChIKeyLTADPQIDVZMJCM-UHFFFAOYSA-N
MW270.29 g/mol
LogP0.74
Rot. Bonds3

About 3-methyl-8-(2-phenylethyl)-7H-purine-2,6-dione

3-methyl-8-(2-phenylethyl)-7H-purine-2,6-dione (PubChem CID 115925676) has the molecular formula C14H14N4O2 and a molecular weight of 270.29 g/mol. Its IUPAC name is 3-methyl-8-(2-phenylethyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-8-(2-phenylethyl)-7H-purine-2,6-dione
PubChem CID115925676
Molecular FormulaC14H14N4O2
Molecular Weight270.29 g/mol
Exact Mass270.11
IUPAC Name3-methyl-8-(2-phenylethyl)-7H-purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2[nH]c(CCc3ccccc3)nc21
InChIInChI=1S/C14H14N4O2/c1-18-12-11(13(19)17-14(18)20)15-10(16-12)8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,15,16)(H,17,19,20)
InChIKeyLTADPQIDVZMJCM-UHFFFAOYSA-N
XLogP0.74
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-aminoethyl)-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-N-(2-phenylethyl)propanamide
CID 120885616
8-butyl-3-methyl-7H-purine-2,6-dione
CID 112568989
N-(1,1-diphenylethyl)-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide
CID 56523672
3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-N-pyridin-2-ylpropanamide
CID 47840262
8-[(3,4-difluorophenyl)methyl]-3-methyl-7H-purine-2,6-dione
CID 115925795
3-methyl-8-(2,2,2-trifluoroethyl)-7H-purine-2,6-dione
CID 112569071
8-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3-methyl-7H-purine-2,6-dione
CID 120749538
8-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3-methyl-7H-purine-2,6-dione;hydrochloride
CID 120749537
8-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7H-purine-2,6-dione
CID 7008459
N-[1-(1-benzofuran-2-yl)ethyl]-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide
CID 47781323
(2S)-3-methyl-2-[3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanoylamino]butanoic acid
CID 119360373
8-[2-(4-methoxyphenyl)ethyl]-1,3-dimethyl-7H-purine-2,6-dione
CID 158817113

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-(2-phenylethyl)-7H-purine-2,6-dione?
The IUPAC name of 3-methyl-8-(2-phenylethyl)-7H-purine-2,6-dione (CID 115925676) is 3-methyl-8-(2-phenylethyl)-7H-purine-2,6-dione.
What is the SMILES notation for 3-methyl-8-(2-phenylethyl)-7H-purine-2,6-dione?
The canonical SMILES for 3-methyl-8-(2-phenylethyl)-7H-purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2[nH]c(CCc3ccccc3)nc21.
What is the InChIKey of 3-methyl-8-(2-phenylethyl)-7H-purine-2,6-dione?
The InChIKey is LTADPQIDVZMJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2/c1-18-12-11(13(19)17-14(18)20)15-10(16-12)8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,15,16)(H,17,19,20).
What are the key properties of 3-methyl-8-(2-phenylethyl)-7H-purine-2,6-dione?
3-methyl-8-(2-phenylethyl)-7H-purine-2,6-dione has a molecular weight of 270.29 g/mol, XLogP of 0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-(2-phenylethyl)-7H-purine-2,6-dione is sourced from PubChem (CID 115925676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).