7-benzyl-8-(4-methoxyphenyl)-3-methyl-1-propylpurine-2,6-dione

C23H24N4O3 — CID 135269355

IUPAC7-benzyl-8-(4-methoxyphenyl)-3-methyl-1-propylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(-c3ccc(OC)cc3)n2Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C23H24N4O3/c1-4-14-26-22(28)19-21(25(2)23(26)29)24-20(17-10-12-18(30-3)13-11-17)27(19)15-16-8-6-5-7-9-16/h5-13H,4,14-15H2,1-3H3
InChIKeyXSTSZZTZSJVVRJ-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.03
Rot. Bonds6

About 7-benzyl-8-(4-methoxyphenyl)-3-methyl-1-propylpurine-2,6-dione

7-benzyl-8-(4-methoxyphenyl)-3-methyl-1-propylpurine-2,6-dione (PubChem CID 135269355) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is 7-benzyl-8-(4-methoxyphenyl)-3-methyl-1-propylpurine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-8-(4-methoxyphenyl)-3-methyl-1-propylpurine-2,6-dione
PubChem CID135269355
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name7-benzyl-8-(4-methoxyphenyl)-3-methyl-1-propylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(-c3ccc(OC)cc3)n2Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C23H24N4O3/c1-4-14-26-22(28)19-21(25(2)23(26)29)24-20(17-10-12-18(30-3)13-11-17)27(19)15-16-8-6-5-7-9-16/h5-13H,4,14-15H2,1-3H3
InChIKeyXSTSZZTZSJVVRJ-UHFFFAOYSA-N
XLogP3.03
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-benzyl-8-[4-(dimethylaminosulfanyl)phenyl]-3-methyl-1-propylpurine-2,6-dione
CID 144789104
7-benzyl-8-(2-chlorophenyl)-3-methyl-1-propylpurine-2,6-dione
CID 144789166
7-benzyl-8-[4-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
CID 159564569
2-benzyl-4,7,8-trimethyl-6-propylpurino[7,8-a]imidazole-1,3-dione
CID 6492681
7-benzyl-1-(3-ethenoxypropyl)-3-methyl-8-(3-methylphenyl)purine-2,6-dione
CID 144762169
8-amino-1,7-dibenzyl-3-methylpurine-2,6-dione
CID 1097773
6-benzyl-4-methyl-2-propyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 22549989
7-benzyl-8-[3-(1-fluoroethoxy)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
CID 158784847
1,7-bis[(4-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-3-methylpurine-2,6-dione
CID 4538499
7-benzyl-3-[(4-methoxyphenyl)methyl]-1-propyl-8-(1-tricyclo[3.3.1.03,7]nonanyl)purine-2,6-dione
CID 21258171
3,8-dimethyl-1-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54373064
1-benzyl-3,7-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 153298149

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-(4-methoxyphenyl)-3-methyl-1-propylpurine-2,6-dione?
The IUPAC name of 7-benzyl-8-(4-methoxyphenyl)-3-methyl-1-propylpurine-2,6-dione (CID 135269355) is 7-benzyl-8-(4-methoxyphenyl)-3-methyl-1-propylpurine-2,6-dione.
What is the SMILES notation for 7-benzyl-8-(4-methoxyphenyl)-3-methyl-1-propylpurine-2,6-dione?
The canonical SMILES for 7-benzyl-8-(4-methoxyphenyl)-3-methyl-1-propylpurine-2,6-dione is CCCn1c(=O)c2c(nc(-c3ccc(OC)cc3)n2Cc2ccccc2)n(C)c1=O.
What is the InChIKey of 7-benzyl-8-(4-methoxyphenyl)-3-methyl-1-propylpurine-2,6-dione?
The InChIKey is XSTSZZTZSJVVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-4-14-26-22(28)19-21(25(2)23(26)29)24-20(17-10-12-18(30-3)13-11-17)27(19)15-16-8-6-5-7-9-16/h5-13H,4,14-15H2,1-3H3.
What are the key properties of 7-benzyl-8-(4-methoxyphenyl)-3-methyl-1-propylpurine-2,6-dione?
7-benzyl-8-(4-methoxyphenyl)-3-methyl-1-propylpurine-2,6-dione has a molecular weight of 404.47 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-8-(4-methoxyphenyl)-3-methyl-1-propylpurine-2,6-dione is sourced from PubChem (CID 135269355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).