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

C20H18N4O2 — CID 2823112

IUPAC3-(2-methylphenyl)-1-(2-phenylethyl)-7H-purine-2,6-dione
SMILESCc1ccccc1-n1c(=O)n(CCc2ccccc2)c(=O)c2[nH]cnc21
InChIInChI=1S/C20H18N4O2/c1-14-7-5-6-10-16(14)24-18-17(21-13-22-18)19(25)23(20(24)26)12-11-15-8-3-2-4-9-15/h2-10,13H,11-12H2,1H3,(H,21,22)
InChIKeyFJEMTNAXGWMARF-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.43
Rot. Bonds4

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

3-(2-methylphenyl)-1-(2-phenylethyl)-7H-purine-2,6-dione (PubChem CID 2823112) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 3-(2-methylphenyl)-1-(2-phenylethyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-(2-methylphenyl)-1-(2-phenylethyl)-7H-purine-2,6-dione
PubChem CID2823112
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name3-(2-methylphenyl)-1-(2-phenylethyl)-7H-purine-2,6-dione
SMILESCc1ccccc1-n1c(=O)n(CCc2ccccc2)c(=O)c2[nH]cnc21
InChIInChI=1S/C20H18N4O2/c1-14-7-5-6-10-16(14)24-18-17(21-13-22-18)19(25)23(20(24)26)12-11-15-8-3-2-4-9-15/h2-10,13H,11-12H2,1H3,(H,21,22)
InChIKeyFJEMTNAXGWMARF-UHFFFAOYSA-N
XLogP2.43
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Fenethylline
CID 19527
Fenethylline Hydrochloride
CID 102710
8-Phenyltheophylline
CID 1922
HC-030031
CID 1150897
Arofylline
CID 166553
1,3-Dipropyl-8-(2-amino-4-chlorophenyl)xanthine
CID 92411
1,3-Diethyl-8-phenylxanthine
CID 1328
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
8-(3-Pyridyl)theophylline
CID 100380
8-(4-Pyridyl)theophylline
CID 121006

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-1-(2-phenylethyl)-7H-purine-2,6-dione?
The IUPAC name of 3-(2-methylphenyl)-1-(2-phenylethyl)-7H-purine-2,6-dione (CID 2823112) is 3-(2-methylphenyl)-1-(2-phenylethyl)-7H-purine-2,6-dione.
What is the SMILES notation for 3-(2-methylphenyl)-1-(2-phenylethyl)-7H-purine-2,6-dione?
The canonical SMILES for 3-(2-methylphenyl)-1-(2-phenylethyl)-7H-purine-2,6-dione is Cc1ccccc1-n1c(=O)n(CCc2ccccc2)c(=O)c2[nH]cnc21.
What is the InChIKey of 3-(2-methylphenyl)-1-(2-phenylethyl)-7H-purine-2,6-dione?
The InChIKey is FJEMTNAXGWMARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2/c1-14-7-5-6-10-16(14)24-18-17(21-13-22-18)19(25)23(20(24)26)12-11-15-8-3-2-4-9-15/h2-10,13H,11-12H2,1H3,(H,21,22).
What are the key properties of 3-(2-methylphenyl)-1-(2-phenylethyl)-7H-purine-2,6-dione?
3-(2-methylphenyl)-1-(2-phenylethyl)-7H-purine-2,6-dione has a molecular weight of 346.39 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-1-(2-phenylethyl)-7H-purine-2,6-dione is sourced from PubChem (CID 2823112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).