7-benzyl-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methylpurine-2,6-dione

C21H17ClN4O4 — CID 1272641

IUPAC7-benzyl-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)n(Cc2cc3c(cc2Cl)OCO3)c(=O)c2c1ncn2Cc1ccccc1
InChIInChI=1S/C21H17ClN4O4/c1-24-19-18(25(11-23-19)9-13-5-3-2-4-6-13)20(27)26(21(24)28)10-14-7-16-17(8-15(14)22)30-12-29-16/h2-8,11H,9-10,12H2,1H3
InChIKeyUWJGCJVTGIJMTK-UHFFFAOYSA-N
MW424.84 g/mol
LogP2.38
Rot. Bonds4

About 7-benzyl-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methylpurine-2,6-dione

7-benzyl-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methylpurine-2,6-dione (PubChem CID 1272641) has the molecular formula C21H17ClN4O4 and a molecular weight of 424.84 g/mol. Its IUPAC name is 7-benzyl-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methylpurine-2,6-dione
PubChem CID1272641
Molecular FormulaC21H17ClN4O4
Molecular Weight424.84 g/mol
Exact Mass424.09
IUPAC Name7-benzyl-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)n(Cc2cc3c(cc2Cl)OCO3)c(=O)c2c1ncn2Cc1ccccc1
InChIInChI=1S/C21H17ClN4O4/c1-24-19-18(25(11-23-19)9-13-5-3-2-4-6-13)20(27)26(21(24)28)10-14-7-16-17(8-15(14)22)30-12-29-16/h2-8,11H,9-10,12H2,1H3
InChIKeyUWJGCJVTGIJMTK-UHFFFAOYSA-N
XLogP2.38
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.84
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-benzyl-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methylpurine-2,6-dione with MolForge

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Related Compounds

3,7-dibenzyl-1-[(3,4-dichlorophenyl)methyl]purine-2,6-dione
CID 3974517
7-benzyl-1-bromo-3-methylpurine-2,6-dione
CID 141307153
7-benzyl-1-methyl-3-(2-methylpropyl)purine-2,6-dione
CID 3041753
7-benzyl-1-(5-hydroxyhexyl)-3-methylpurine-2,6-dione;ethane
CID 142022461
4-(7-benzyl-3-methyl-2,6-dioxopurin-1-yl)butoxy-hydroxy-oxophosphanium
CID 67652927
1-benzyl-3,7-dimethylpurine-2,6-dione;chloro hypochlorite;selane
CID 174537042
7-benzyl-3-butan-2-yl-1-methylpurine-2,6-dione
CID 11544137
7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 706880
8-(1,3-benzodioxol-5-ylmethoxy)-1-[(2-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
CID 989645
1,3-dimethyl-7-[(3-phenyl-1,2-oxazol-5-yl)methyl]purine-2,6-dione
CID 1257284
1-benzyl-3-(4-chlorophenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 42862810
1-benzyl-3-(4-chlorophenyl)-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 46061492

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methylpurine-2,6-dione?
The IUPAC name of 7-benzyl-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methylpurine-2,6-dione (CID 1272641) is 7-benzyl-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-benzyl-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 7-benzyl-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methylpurine-2,6-dione is Cn1c(=O)n(Cc2cc3c(cc2Cl)OCO3)c(=O)c2c1ncn2Cc1ccccc1.
What is the InChIKey of 7-benzyl-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methylpurine-2,6-dione?
The InChIKey is UWJGCJVTGIJMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O4/c1-24-19-18(25(11-23-19)9-13-5-3-2-4-6-13)20(27)26(21(24)28)10-14-7-16-17(8-15(14)22)30-12-29-16/h2-8,11H,9-10,12H2,1H3.
What are the key properties of 7-benzyl-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methylpurine-2,6-dione?
7-benzyl-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methylpurine-2,6-dione has a molecular weight of 424.84 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 1272641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).