9-benzyl-1,7-dimethylpurine-6,8-dione

C14H14N4O2 — CID 163811964

IUPAC9-benzyl-1,7-dimethylpurine-6,8-dione
SMILESCn1cnc2c(c1=O)n(C)c(=O)n2Cc1ccccc1
InChIInChI=1S/C14H14N4O2/c1-16-9-15-12-11(13(16)19)17(2)14(20)18(12)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKeyYNJPSFAHJWKNBH-UHFFFAOYSA-N
MW270.29 g/mol
LogP0.48
Rot. Bonds2

About 9-benzyl-1,7-dimethylpurine-6,8-dione

9-benzyl-1,7-dimethylpurine-6,8-dione (PubChem CID 163811964) has the molecular formula C14H14N4O2 and a molecular weight of 270.29 g/mol. Its IUPAC name is 9-benzyl-1,7-dimethylpurine-6,8-dione.

Molecular Properties

Compound Name9-benzyl-1,7-dimethylpurine-6,8-dione
PubChem CID163811964
Molecular FormulaC14H14N4O2
Molecular Weight270.29 g/mol
Exact Mass270.11
IUPAC Name9-benzyl-1,7-dimethylpurine-6,8-dione
SMILESCn1cnc2c(c1=O)n(C)c(=O)n2Cc1ccccc1
InChIInChI=1S/C14H14N4O2/c1-16-9-15-12-11(13(16)19)17(2)14(20)18(12)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKeyYNJPSFAHJWKNBH-UHFFFAOYSA-N
XLogP0.48
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-benzyl-3,7-dimethylpurine-2,6-dione;chloro hypochlorite;selane
CID 174537042
7-benzyl-1-methyl-3-(2-methylpropyl)purine-2,6-dione
CID 3041753
1-[3-(benzylamino)propyl]-3,7-dimethylpurine-2,6-dione
CID 54209939
1-[2-(benzylamino)ethyl]-3,7-dimethylpurine-2,6-dione
CID 154174612
1-benzyl-3,7-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 153298149
(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl-(2-phenylethyl)azanium chloride
CID 110174096
7-benzyl-1-bromo-3-methylpurine-2,6-dione
CID 141307153
8-amino-1,7-dibenzyl-3-methylpurine-2,6-dione
CID 1097773
7-benzyl-1-(5-hydroxyhexyl)-3-methylpurine-2,6-dione;ethane
CID 142022461
9-benzyl-6-methoxy-3-methylpyrimido[4,5-b]indol-4-one
CID 23857129
1-benzyl-3,7-dimethyl-8-propan-2-yloxypurine-2,6-dione
CID 91901149
3-benzyl-1-[(4-tert-butylphenyl)methyl]-7-ethylpurine-2,6-dione
CID 3442382

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-1,7-dimethylpurine-6,8-dione?
The IUPAC name of 9-benzyl-1,7-dimethylpurine-6,8-dione (CID 163811964) is 9-benzyl-1,7-dimethylpurine-6,8-dione.
What is the SMILES notation for 9-benzyl-1,7-dimethylpurine-6,8-dione?
The canonical SMILES for 9-benzyl-1,7-dimethylpurine-6,8-dione is Cn1cnc2c(c1=O)n(C)c(=O)n2Cc1ccccc1.
What is the InChIKey of 9-benzyl-1,7-dimethylpurine-6,8-dione?
The InChIKey is YNJPSFAHJWKNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2/c1-16-9-15-12-11(13(16)19)17(2)14(20)18(12)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3.
What are the key properties of 9-benzyl-1,7-dimethylpurine-6,8-dione?
9-benzyl-1,7-dimethylpurine-6,8-dione has a molecular weight of 270.29 g/mol, XLogP of 0.48, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-1,7-dimethylpurine-6,8-dione is sourced from PubChem (CID 163811964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).