8-(2-chlorophenoxy)-1,3,7-trimethylpurine-2,6-dione

C14H13ClN4O3 — CID 2816255

IUPAC8-(2-chlorophenoxy)-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(Oc3ccccc3Cl)n2C)n(C)c1=O
InChIInChI=1S/C14H13ClN4O3/c1-17-10-11(18(2)14(21)19(3)12(10)20)16-13(17)22-9-7-5-4-6-8(9)15/h4-7H,1-3H3
InChIKeySHJUDSNNSVCGAB-UHFFFAOYSA-N
MW320.74 g/mol
LogP1.42
Rot. Bonds2

About 8-(2-chlorophenoxy)-1,3,7-trimethylpurine-2,6-dione

8-(2-chlorophenoxy)-1,3,7-trimethylpurine-2,6-dione (PubChem CID 2816255) has the molecular formula C14H13ClN4O3 and a molecular weight of 320.74 g/mol. Its IUPAC name is 8-(2-chlorophenoxy)-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(2-chlorophenoxy)-1,3,7-trimethylpurine-2,6-dione
PubChem CID2816255
Molecular FormulaC14H13ClN4O3
Molecular Weight320.74 g/mol
Exact Mass320.07
IUPAC Name8-(2-chlorophenoxy)-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(Oc3ccccc3Cl)n2C)n(C)c1=O
InChIInChI=1S/C14H13ClN4O3/c1-17-10-11(18(2)14(21)19(3)12(10)20)16-13(17)22-9-7-5-4-6-8(9)15/h4-7H,1-3H3
InChIKeySHJUDSNNSVCGAB-UHFFFAOYSA-N
XLogP1.42
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.74
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(2-chlorophenoxy)-1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 8-(2-chlorophenoxy)-1,3,7-trimethylpurine-2,6-dione (CID 2816255) is 8-(2-chlorophenoxy)-1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-(2-chlorophenoxy)-1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 8-(2-chlorophenoxy)-1,3,7-trimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(Oc3ccccc3Cl)n2C)n(C)c1=O.
What is the InChIKey of 8-(2-chlorophenoxy)-1,3,7-trimethylpurine-2,6-dione?
The InChIKey is SHJUDSNNSVCGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O3/c1-17-10-11(18(2)14(21)19(3)12(10)20)16-13(17)22-9-7-5-4-6-8(9)15/h4-7H,1-3H3.
What are the key properties of 8-(2-chlorophenoxy)-1,3,7-trimethylpurine-2,6-dione?
8-(2-chlorophenoxy)-1,3,7-trimethylpurine-2,6-dione has a molecular weight of 320.74 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chlorophenoxy)-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 2816255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).