7-benzyl-3-methyl-8-(2-phenylethylsulfanyl)-4,5-dihydropurine-2,6-dione

C21H22N4O2S — CID 78213926

IUPAC7-benzyl-3-methyl-8-(2-phenylethylsulfanyl)-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N=C(SCCc1ccccc1)N2Cc1ccccc1
InChIInChI=1S/C21H22N4O2S/c1-24-18-17(19(26)23-20(24)27)25(14-16-10-6-3-7-11-16)21(22-18)28-13-12-15-8-4-2-5-9-15/h2-11,17-18H,12-14H2,1H3,(H,23,26,27)
InChIKeyJESRFMPZMDUFBM-UHFFFAOYSA-N
MW394.50 g/mol
LogP2.71
Rot. Bonds5

About 7-benzyl-3-methyl-8-(2-phenylethylsulfanyl)-4,5-dihydropurine-2,6-dione

7-benzyl-3-methyl-8-(2-phenylethylsulfanyl)-4,5-dihydropurine-2,6-dione (PubChem CID 78213926) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 7-benzyl-3-methyl-8-(2-phenylethylsulfanyl)-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-3-methyl-8-(2-phenylethylsulfanyl)-4,5-dihydropurine-2,6-dione
PubChem CID78213926
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name7-benzyl-3-methyl-8-(2-phenylethylsulfanyl)-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N=C(SCCc1ccccc1)N2Cc1ccccc1
InChIInChI=1S/C21H22N4O2S/c1-24-18-17(19(26)23-20(24)27)25(14-16-10-6-3-7-11-16)21(22-18)28-13-12-15-8-4-2-5-9-15/h2-11,17-18H,12-14H2,1H3,(H,23,26,27)
InChIKeyJESRFMPZMDUFBM-UHFFFAOYSA-N
XLogP2.71
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-3-methyl-8-(2-phenylethylsulfanyl)-4,5-dihydropurine-2,6-dione?
The IUPAC name of 7-benzyl-3-methyl-8-(2-phenylethylsulfanyl)-4,5-dihydropurine-2,6-dione (CID 78213926) is 7-benzyl-3-methyl-8-(2-phenylethylsulfanyl)-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 7-benzyl-3-methyl-8-(2-phenylethylsulfanyl)-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 7-benzyl-3-methyl-8-(2-phenylethylsulfanyl)-4,5-dihydropurine-2,6-dione is CN1C(=O)NC(=O)C2C1N=C(SCCc1ccccc1)N2Cc1ccccc1.
What is the InChIKey of 7-benzyl-3-methyl-8-(2-phenylethylsulfanyl)-4,5-dihydropurine-2,6-dione?
The InChIKey is JESRFMPZMDUFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-24-18-17(19(26)23-20(24)27)25(14-16-10-6-3-7-11-16)21(22-18)28-13-12-15-8-4-2-5-9-15/h2-11,17-18H,12-14H2,1H3,(H,23,26,27).
What are the key properties of 7-benzyl-3-methyl-8-(2-phenylethylsulfanyl)-4,5-dihydropurine-2,6-dione?
7-benzyl-3-methyl-8-(2-phenylethylsulfanyl)-4,5-dihydropurine-2,6-dione has a molecular weight of 394.50 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-3-methyl-8-(2-phenylethylsulfanyl)-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78213926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).