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

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Related Compounds

Bamifylline
CID 16229
Fenethylline
CID 19527
Fenethylline Hydrochloride
CID 102710
8-Phenyltheophylline
CID 1922
HC-030031
CID 1150897
Arofylline
CID 166553
1,3-Diethyl-8-phenylxanthine
CID 1328
1H-Purine-2,6-dione, 7-(2-(ethyl(2-hydroxyethyl)amino)ethyl)-3,7-dihydro-1,3-dimethyl-8-(phenylmethyl)-, hydrochloride (1:1)
CID 68549
8-Benzyl-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
CID 73001
3,9-Dihydro-8-phenyl-1,3-dipropyl-1H-purine-2,6-dione
CID 128784
7-Benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydropurine-2,6-dione
CID 978607
BW A1433
CID 6439089

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).