8-benzyl-3-(2-phenylethyl)-1-propyl-7H-purine-2,6-dione

C23H24N4O2 — CID 18449569

IUPAC8-benzyl-3-(2-phenylethyl)-1-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(Cc3ccccc3)nc2n(CCc2ccccc2)c1=O
InChIInChI=1S/C23H24N4O2/c1-2-14-27-22(28)20-21(25-19(24-20)16-18-11-7-4-8-12-18)26(23(27)29)15-13-17-9-5-3-6-10-17/h3-12H,2,13-16H2,1H3,(H,24,25)
InChIKeyJRHIUKBUBZIDIA-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.13
Rot. Bonds7

About 8-benzyl-3-(2-phenylethyl)-1-propyl-7H-purine-2,6-dione

8-benzyl-3-(2-phenylethyl)-1-propyl-7H-purine-2,6-dione (PubChem CID 18449569) has the molecular formula C23H24N4O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is 8-benzyl-3-(2-phenylethyl)-1-propyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-benzyl-3-(2-phenylethyl)-1-propyl-7H-purine-2,6-dione
PubChem CID18449569
Molecular FormulaC23H24N4O2
Molecular Weight388.47 g/mol
Exact Mass388.19
IUPAC Name8-benzyl-3-(2-phenylethyl)-1-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(Cc3ccccc3)nc2n(CCc2ccccc2)c1=O
InChIInChI=1S/C23H24N4O2/c1-2-14-27-22(28)20-21(25-19(24-20)16-18-11-7-4-8-12-18)26(23(27)29)15-13-17-9-5-3-6-10-17/h3-12H,2,13-16H2,1H3,(H,24,25)
InChIKeyJRHIUKBUBZIDIA-UHFFFAOYSA-N
XLogP3.13
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-benzyl-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1-propyl-7H-purine-2,6-dione
CID 18449552
8-benzyl-3-[2-(3-nitrophenyl)ethyl]-1-propyl-7H-purine-2,6-dione
CID 18449559
8-benzyl-1-propyl-3-[2-(2H-1,3-thiazol-3-yl)ethyl]-7H-purine-2,6-dione
CID 18449570
4-[4-(8-benzyl-2,6-dioxo-1-propyl-7H-purin-3-yl)butyl]benzenesulfonic acid
CID 10435927
3-benzyl-8-(hydroxymethyl)-1-propyl-7H-purine-2,6-dione
CID 11438408
3-(3-methoxypropyl)-8-(3-phenylpropyl)-1-propyl-7H-purine-2,6-dione
CID 45267186
[3-[[3-[2-(4-aminophenyl)ethyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]methyl]phenyl] hydrogen sulfite
CID 18449474
3-[2-(4-aminophenyl)ethyl]-8-[(5-fluoropyrimidin-2-yl)methyl]-1-propyl-7H-purine-2,6-dione
CID 18449485
3-[2-(4-nitrophenyl)ethyl]-1-propyl-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione
CID 18449502
3-[2-(4-aminophenyl)ethyl]-8-[(5-fluoro-1,3-oxazol-2-yl)methyl]-1-propyl-7H-purine-2,6-dione
CID 18449484
3-[2-(2-aminophenyl)ethyl]-1-propyl-8-(2H-tetrazol-5-ylmethyl)-7H-purine-2,6-dione
CID 18449430
3-[2-(4-amino-3-chlorophenyl)ethyl]-1-propyl-8-(pyridazin-4-ylmethyl)-7H-purine-2,6-dione
CID 18449465

Frequently Asked Questions

What is the IUPAC name of 8-benzyl-3-(2-phenylethyl)-1-propyl-7H-purine-2,6-dione?
The IUPAC name of 8-benzyl-3-(2-phenylethyl)-1-propyl-7H-purine-2,6-dione (CID 18449569) is 8-benzyl-3-(2-phenylethyl)-1-propyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-benzyl-3-(2-phenylethyl)-1-propyl-7H-purine-2,6-dione?
The canonical SMILES for 8-benzyl-3-(2-phenylethyl)-1-propyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(Cc3ccccc3)nc2n(CCc2ccccc2)c1=O.
What is the InChIKey of 8-benzyl-3-(2-phenylethyl)-1-propyl-7H-purine-2,6-dione?
The InChIKey is JRHIUKBUBZIDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2/c1-2-14-27-22(28)20-21(25-19(24-20)16-18-11-7-4-8-12-18)26(23(27)29)15-13-17-9-5-3-6-10-17/h3-12H,2,13-16H2,1H3,(H,24,25).
What are the key properties of 8-benzyl-3-(2-phenylethyl)-1-propyl-7H-purine-2,6-dione?
8-benzyl-3-(2-phenylethyl)-1-propyl-7H-purine-2,6-dione has a molecular weight of 388.47 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-3-(2-phenylethyl)-1-propyl-7H-purine-2,6-dione is sourced from PubChem (CID 18449569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).