7-benzyl-3-butan-2-yl-1-methylpurine-2,6-dione

C17H20N4O2 — CID 11544137

IUPAC7-benzyl-3-butan-2-yl-1-methylpurine-2,6-dione
SMILESCCC(C)n1c(=O)n(C)c(=O)c2c1ncn2Cc1ccccc1
InChIInChI=1S/C17H20N4O2/c1-4-12(2)21-15-14(16(22)19(3)17(21)23)20(11-18-15)10-13-8-6-5-7-9-13/h5-9,11-12H,4,10H2,1-3H3
InChIKeyORIPQVHEGQHNSO-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.92
Rot. Bonds4

About 7-benzyl-3-butan-2-yl-1-methylpurine-2,6-dione

7-benzyl-3-butan-2-yl-1-methylpurine-2,6-dione (PubChem CID 11544137) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 7-benzyl-3-butan-2-yl-1-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-3-butan-2-yl-1-methylpurine-2,6-dione
PubChem CID11544137
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name7-benzyl-3-butan-2-yl-1-methylpurine-2,6-dione
SMILESCCC(C)n1c(=O)n(C)c(=O)c2c1ncn2Cc1ccccc1
InChIInChI=1S/C17H20N4O2/c1-4-12(2)21-15-14(16(22)19(3)17(21)23)20(11-18-15)10-13-8-6-5-7-9-13/h5-9,11-12H,4,10H2,1-3H3
InChIKeyORIPQVHEGQHNSO-UHFFFAOYSA-N
XLogP1.92
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-benzyl-1-methyl-3-(2-methylpropyl)purine-2,6-dione
CID 3041753
7-benzyl-1-bromo-3-methylpurine-2,6-dione
CID 141307153
7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 706880
7-benzyl-1-(5-hydroxyhexyl)-3-methylpurine-2,6-dione;ethane
CID 142022461
1,3-dimethyl-7-[(3-propan-2-yloxyphenyl)methyl]purine-2,6-dione
CID 47045323
benzyl-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-methylazanium
CID 6969275
7-[3-[ethyl(1-phenylpropan-2-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione
CID 110175976
3,7-dibenzyl-1-[(3,4-dichlorophenyl)methyl]purine-2,6-dione
CID 3974517
benzyl-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-dimethylazanium
CID 10434822
7-benzyl-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methylpurine-2,6-dione
CID 1272641
1,3-dimethyl-7-(4-phenylbutan-2-yl)purine-2,6-dione
CID 60529422
1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione
CID 5395996

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-3-butan-2-yl-1-methylpurine-2,6-dione?
The IUPAC name of 7-benzyl-3-butan-2-yl-1-methylpurine-2,6-dione (CID 11544137) is 7-benzyl-3-butan-2-yl-1-methylpurine-2,6-dione.
What is the SMILES notation for 7-benzyl-3-butan-2-yl-1-methylpurine-2,6-dione?
The canonical SMILES for 7-benzyl-3-butan-2-yl-1-methylpurine-2,6-dione is CCC(C)n1c(=O)n(C)c(=O)c2c1ncn2Cc1ccccc1.
What is the InChIKey of 7-benzyl-3-butan-2-yl-1-methylpurine-2,6-dione?
The InChIKey is ORIPQVHEGQHNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-4-12(2)21-15-14(16(22)19(3)17(21)23)20(11-18-15)10-13-8-6-5-7-9-13/h5-9,11-12H,4,10H2,1-3H3.
What are the key properties of 7-benzyl-3-butan-2-yl-1-methylpurine-2,6-dione?
7-benzyl-3-butan-2-yl-1-methylpurine-2,6-dione has a molecular weight of 312.37 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-3-butan-2-yl-1-methylpurine-2,6-dione is sourced from PubChem (CID 11544137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).