7-benzyl-8-(3,5-dimethylpyrazol-1-yl)-3-methylpurine-2,6-dione

C18H18N6O2 — CID 645674

IUPAC7-benzyl-8-(3,5-dimethylpyrazol-1-yl)-3-methylpurine-2,6-dione
SMILESCc1cc(C)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2)n1
InChIInChI=1S/C18H18N6O2/c1-11-9-12(2)24(21-11)17-19-15-14(16(25)20-18(26)22(15)3)23(17)10-13-7-5-4-6-8-13/h4-9H,10H2,1-3H3,(H,20,25,26)
InChIKeyJLSXMADFDRGGIB-UHFFFAOYSA-N
MW350.38 g/mol
LogP1.27
Rot. Bonds3

About 7-benzyl-8-(3,5-dimethylpyrazol-1-yl)-3-methylpurine-2,6-dione

7-benzyl-8-(3,5-dimethylpyrazol-1-yl)-3-methylpurine-2,6-dione (PubChem CID 645674) has the molecular formula C18H18N6O2 and a molecular weight of 350.38 g/mol. Its IUPAC name is 7-benzyl-8-(3,5-dimethylpyrazol-1-yl)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-8-(3,5-dimethylpyrazol-1-yl)-3-methylpurine-2,6-dione
PubChem CID645674
Molecular FormulaC18H18N6O2
Molecular Weight350.38 g/mol
Exact Mass350.15
IUPAC Name7-benzyl-8-(3,5-dimethylpyrazol-1-yl)-3-methylpurine-2,6-dione
SMILESCc1cc(C)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2)n1
InChIInChI=1S/C18H18N6O2/c1-11-9-12(2)24(21-11)17-19-15-14(16(25)20-18(26)22(15)3)23(17)10-13-7-5-4-6-8-13/h4-9H,10H2,1-3H3,(H,20,25,26)
InChIKeyJLSXMADFDRGGIB-UHFFFAOYSA-N
XLogP1.27
TPSA90.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-(3,5-dimethylpyrazol-1-yl)-3-methylpurine-2,6-dione?
The IUPAC name of 7-benzyl-8-(3,5-dimethylpyrazol-1-yl)-3-methylpurine-2,6-dione (CID 645674) is 7-benzyl-8-(3,5-dimethylpyrazol-1-yl)-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-benzyl-8-(3,5-dimethylpyrazol-1-yl)-3-methylpurine-2,6-dione?
The canonical SMILES for 7-benzyl-8-(3,5-dimethylpyrazol-1-yl)-3-methylpurine-2,6-dione is Cc1cc(C)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2)n1.
What is the InChIKey of 7-benzyl-8-(3,5-dimethylpyrazol-1-yl)-3-methylpurine-2,6-dione?
The InChIKey is JLSXMADFDRGGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2/c1-11-9-12(2)24(21-11)17-19-15-14(16(25)20-18(26)22(15)3)23(17)10-13-7-5-4-6-8-13/h4-9H,10H2,1-3H3,(H,20,25,26).
What are the key properties of 7-benzyl-8-(3,5-dimethylpyrazol-1-yl)-3-methylpurine-2,6-dione?
7-benzyl-8-(3,5-dimethylpyrazol-1-yl)-3-methylpurine-2,6-dione has a molecular weight of 350.38 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-8-(3,5-dimethylpyrazol-1-yl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 645674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).