2-(6-methoxy-1,3-benzodioxol-5-yl)-7-methylpurine

C14H12N4O3 — CID 157013233

IUPAC2-(6-methoxy-1,3-benzodioxol-5-yl)-7-methylpurine
SMILESCOc1cc2c(cc1-c1ncc3c(ncn3C)n1)OCO2
InChIInChI=1S/C14H12N4O3/c1-18-6-16-14-9(18)5-15-13(17-14)8-3-11-12(21-7-20-11)4-10(8)19-2/h3-6H,7H2,1-2H3
InChIKeyRQXLYQSXWPLQBV-UHFFFAOYSA-N
MW284.28 g/mol
LogP1.77
Rot. Bonds2

About 2-(6-methoxy-1,3-benzodioxol-5-yl)-7-methylpurine

2-(6-methoxy-1,3-benzodioxol-5-yl)-7-methylpurine (PubChem CID 157013233) has the molecular formula C14H12N4O3 and a molecular weight of 284.28 g/mol. Its IUPAC name is 2-(6-methoxy-1,3-benzodioxol-5-yl)-7-methylpurine.

Molecular Properties

Compound Name2-(6-methoxy-1,3-benzodioxol-5-yl)-7-methylpurine
PubChem CID157013233
Molecular FormulaC14H12N4O3
Molecular Weight284.28 g/mol
Exact Mass284.09
IUPAC Name2-(6-methoxy-1,3-benzodioxol-5-yl)-7-methylpurine
SMILESCOc1cc2c(cc1-c1ncc3c(ncn3C)n1)OCO2
InChIInChI=1S/C14H12N4O3/c1-18-6-16-14-9(18)5-15-13(17-14)8-3-11-12(21-7-20-11)4-10(8)19-2/h3-6H,7H2,1-2H3
InChIKeyRQXLYQSXWPLQBV-UHFFFAOYSA-N
XLogP1.77
TPSA71.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-(6-methoxy-1,3-benzodioxol-5-yl)-1-methylpyrazole
CID 162636292
5-(6-methoxy-1,3-benzodioxol-5-yl)pyrimidin-2-amine
CID 163307237
2-(2,3-dihydro-1-benzofuran-5-yl)-7-methylpurine
CID 157018415
2-(6-methoxy-1,3-benzodioxol-5-yl)-1-propan-2-ylimidazole
CID 162638690
3-fluoro-4-(6-methoxy-1,3-benzodioxol-5-yl)pyridine
CID 163311853
3-(6-methoxy-1,3-benzodioxol-5-yl)pyridin-4-amine
CID 162632386
5-(6-methoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-amine
CID 163306861
6-fluoro-3-(6-methoxy-1,3-benzodioxol-5-yl)imidazo[1,2-a]pyridine
CID 157017620
7-methyl-2-[3-(2-methylpropoxy)phenyl]purine
CID 157013000
6-[4-(6-methoxy-1,3-benzodioxol-5-yl)phenoxy]pyridin-3-amine
CID 162632824
2-(4-ethylphenyl)-7-methylpurine
CID 163305532
[2-(6-methoxy-1,3-benzodioxol-5-yl)-3-pyridinyl]-piperidin-1-ylmethanone
CID 162638191

Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxy-1,3-benzodioxol-5-yl)-7-methylpurine?
The IUPAC name of 2-(6-methoxy-1,3-benzodioxol-5-yl)-7-methylpurine (CID 157013233) is 2-(6-methoxy-1,3-benzodioxol-5-yl)-7-methylpurine.
What is the SMILES notation for 2-(6-methoxy-1,3-benzodioxol-5-yl)-7-methylpurine?
The canonical SMILES for 2-(6-methoxy-1,3-benzodioxol-5-yl)-7-methylpurine is COc1cc2c(cc1-c1ncc3c(ncn3C)n1)OCO2.
What is the InChIKey of 2-(6-methoxy-1,3-benzodioxol-5-yl)-7-methylpurine?
The InChIKey is RQXLYQSXWPLQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3/c1-18-6-16-14-9(18)5-15-13(17-14)8-3-11-12(21-7-20-11)4-10(8)19-2/h3-6H,7H2,1-2H3.
What are the key properties of 2-(6-methoxy-1,3-benzodioxol-5-yl)-7-methylpurine?
2-(6-methoxy-1,3-benzodioxol-5-yl)-7-methylpurine has a molecular weight of 284.28 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxy-1,3-benzodioxol-5-yl)-7-methylpurine is sourced from PubChem (CID 157013233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).