1-benzyl-8-(4-chloro-3-methylphenoxy)-3,7-dimethylpurine-2,6-dione

C21H19ClN4O3 — CID 2816250

IUPAC1-benzyl-8-(4-chloro-3-methylphenoxy)-3,7-dimethylpurine-2,6-dione
SMILESCc1cc(Oc2nc3c(c(=O)n(Cc4ccccc4)c(=O)n3C)n2C)ccc1Cl
InChIInChI=1S/C21H19ClN4O3/c1-13-11-15(9-10-16(13)22)29-20-23-18-17(24(20)2)19(27)26(21(28)25(18)3)12-14-7-5-4-6-8-14/h4-11H,12H2,1-3H3
InChIKeyQXRWTWJCCYVUIH-UHFFFAOYSA-N
MW410.86 g/mol
LogP3.24
Rot. Bonds4

About 1-benzyl-8-(4-chloro-3-methylphenoxy)-3,7-dimethylpurine-2,6-dione

1-benzyl-8-(4-chloro-3-methylphenoxy)-3,7-dimethylpurine-2,6-dione (PubChem CID 2816250) has the molecular formula C21H19ClN4O3 and a molecular weight of 410.86 g/mol. Its IUPAC name is 1-benzyl-8-(4-chloro-3-methylphenoxy)-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-benzyl-8-(4-chloro-3-methylphenoxy)-3,7-dimethylpurine-2,6-dione
PubChem CID2816250
Molecular FormulaC21H19ClN4O3
Molecular Weight410.86 g/mol
Exact Mass410.11
IUPAC Name1-benzyl-8-(4-chloro-3-methylphenoxy)-3,7-dimethylpurine-2,6-dione
SMILESCc1cc(Oc2nc3c(c(=O)n(Cc4ccccc4)c(=O)n3C)n2C)ccc1Cl
InChIInChI=1S/C21H19ClN4O3/c1-13-11-15(9-10-16(13)22)29-20-23-18-17(24(20)2)19(27)26(21(28)25(18)3)12-14-7-5-4-6-8-14/h4-11H,12H2,1-3H3
InChIKeyQXRWTWJCCYVUIH-UHFFFAOYSA-N
XLogP3.24
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.86
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-8-(4-chloro-3-methylphenoxy)-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-benzyl-8-(4-chloro-3-methylphenoxy)-3,7-dimethylpurine-2,6-dione (CID 2816250) is 1-benzyl-8-(4-chloro-3-methylphenoxy)-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-benzyl-8-(4-chloro-3-methylphenoxy)-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-benzyl-8-(4-chloro-3-methylphenoxy)-3,7-dimethylpurine-2,6-dione is Cc1cc(Oc2nc3c(c(=O)n(Cc4ccccc4)c(=O)n3C)n2C)ccc1Cl.
What is the InChIKey of 1-benzyl-8-(4-chloro-3-methylphenoxy)-3,7-dimethylpurine-2,6-dione?
The InChIKey is QXRWTWJCCYVUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O3/c1-13-11-15(9-10-16(13)22)29-20-23-18-17(24(20)2)19(27)26(21(28)25(18)3)12-14-7-5-4-6-8-14/h4-11H,12H2,1-3H3.
What are the key properties of 1-benzyl-8-(4-chloro-3-methylphenoxy)-3,7-dimethylpurine-2,6-dione?
1-benzyl-8-(4-chloro-3-methylphenoxy)-3,7-dimethylpurine-2,6-dione has a molecular weight of 410.86 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-8-(4-chloro-3-methylphenoxy)-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 2816250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).