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

C21H20N4O2 — CID 91806342

IUPAC7-benzyl-8-methyl-1-(2-phenylethyl)-3H-purine-2,6-dione
SMILESCc1nc2[nH]c(=O)n(CCc3ccccc3)c(=O)c2n1Cc1ccccc1
InChIInChI=1S/C21H20N4O2/c1-15-22-19-18(25(15)14-17-10-6-3-7-11-17)20(26)24(21(27)23-19)13-12-16-8-4-2-5-9-16/h2-11H,12-14H2,1H3,(H,23,27)
InChIKeyUPXWMCLJKOUOHB-UHFFFAOYSA-N
MW360.42 g/mol
LogP2.49
Rot. Bonds5

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

7-benzyl-8-methyl-1-(2-phenylethyl)-3H-purine-2,6-dione (PubChem CID 91806342) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 7-benzyl-8-methyl-1-(2-phenylethyl)-3H-purine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-8-methyl-1-(2-phenylethyl)-3H-purine-2,6-dione
PubChem CID91806342
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name7-benzyl-8-methyl-1-(2-phenylethyl)-3H-purine-2,6-dione
SMILESCc1nc2[nH]c(=O)n(CCc3ccccc3)c(=O)c2n1Cc1ccccc1
InChIInChI=1S/C21H20N4O2/c1-15-22-19-18(25(15)14-17-10-6-3-7-11-17)20(26)24(21(27)23-19)13-12-16-8-4-2-5-9-16/h2-11H,12-14H2,1H3,(H,23,27)
InChIKeyUPXWMCLJKOUOHB-UHFFFAOYSA-N
XLogP2.49
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-methoxyethyl)-8-methyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione
CID 67911763
9-benzyl-1,8-dimethyl-3H-purine-2,6-dione
CID 662013
3-(2-phenylethyl)-1H-pteridine-2,4-dione
CID 27558241
1-(2-phenylethyl)-3,7-dihydropurine-2,6-dione
CID 14969717
8-methyl-1-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione
CID 67911492
9-benzyl-8-methyl-1-propan-2-yl-3H-purine-2,6-dione
CID 10614021
1-benzyl-7-butyl-3H-purine-2,6-dione
CID 101429168
1-ethyl-8-methyl-3-(2-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54229039
8-methyl-1-(1-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione
CID 67911210
3-benzyl-6-chloro-2,5-dimethylpyrimidin-4-one
CID 143373161
1,3-dibenzyl-6-methyl-1,3,5-triazine-2,4-dione
CID 118357157
2-(1,8-dimethyl-2,6-dioxo-3H-purin-7-yl)acetic acid
CID 123917459

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-methyl-1-(2-phenylethyl)-3H-purine-2,6-dione?
The IUPAC name of 7-benzyl-8-methyl-1-(2-phenylethyl)-3H-purine-2,6-dione (CID 91806342) is 7-benzyl-8-methyl-1-(2-phenylethyl)-3H-purine-2,6-dione.
What is the SMILES notation for 7-benzyl-8-methyl-1-(2-phenylethyl)-3H-purine-2,6-dione?
The canonical SMILES for 7-benzyl-8-methyl-1-(2-phenylethyl)-3H-purine-2,6-dione is Cc1nc2[nH]c(=O)n(CCc3ccccc3)c(=O)c2n1Cc1ccccc1.
What is the InChIKey of 7-benzyl-8-methyl-1-(2-phenylethyl)-3H-purine-2,6-dione?
The InChIKey is UPXWMCLJKOUOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-15-22-19-18(25(15)14-17-10-6-3-7-11-17)20(26)24(21(27)23-19)13-12-16-8-4-2-5-9-16/h2-11H,12-14H2,1H3,(H,23,27).
What are the key properties of 7-benzyl-8-methyl-1-(2-phenylethyl)-3H-purine-2,6-dione?
7-benzyl-8-methyl-1-(2-phenylethyl)-3H-purine-2,6-dione has a molecular weight of 360.42 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-8-methyl-1-(2-phenylethyl)-3H-purine-2,6-dione is sourced from PubChem (CID 91806342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).