1-[(2-chlorophenyl)methyl]-8-(3-methoxyphenoxy)-3,7-dimethylpurine-2,6-dione

C21H19ClN4O4 — CID 1302972

IUPAC1-[(2-chlorophenyl)methyl]-8-(3-methoxyphenoxy)-3,7-dimethylpurine-2,6-dione
SMILESCOc1cccc(Oc2nc3c(c(=O)n(Cc4ccccc4Cl)c(=O)n3C)n2C)c1
InChIInChI=1S/C21H19ClN4O4/c1-24-17-18(23-20(24)30-15-9-6-8-14(11-15)29-3)25(2)21(28)26(19(17)27)12-13-7-4-5-10-16(13)22/h4-11H,12H2,1-3H3
InChIKeyRONXSPBJAXOPAE-UHFFFAOYSA-N
MW426.86 g/mol
LogP2.94
Rot. Bonds5

About 1-[(2-chlorophenyl)methyl]-8-(3-methoxyphenoxy)-3,7-dimethylpurine-2,6-dione

1-[(2-chlorophenyl)methyl]-8-(3-methoxyphenoxy)-3,7-dimethylpurine-2,6-dione (PubChem CID 1302972) has the molecular formula C21H19ClN4O4 and a molecular weight of 426.86 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-8-(3-methoxyphenoxy)-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-8-(3-methoxyphenoxy)-3,7-dimethylpurine-2,6-dione
PubChem CID1302972
Molecular FormulaC21H19ClN4O4
Molecular Weight426.86 g/mol
Exact Mass426.11
IUPAC Name1-[(2-chlorophenyl)methyl]-8-(3-methoxyphenoxy)-3,7-dimethylpurine-2,6-dione
SMILESCOc1cccc(Oc2nc3c(c(=O)n(Cc4ccccc4Cl)c(=O)n3C)n2C)c1
InChIInChI=1S/C21H19ClN4O4/c1-24-17-18(23-20(24)30-15-9-6-8-14(11-15)29-3)25(2)21(28)26(19(17)27)12-13-7-4-5-10-16(13)22/h4-11H,12H2,1-3H3
InChIKeyRONXSPBJAXOPAE-UHFFFAOYSA-N
XLogP2.94
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.86
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-8-(3-methoxyphenoxy)-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-8-(3-methoxyphenoxy)-3,7-dimethylpurine-2,6-dione (CID 1302972) is 1-[(2-chlorophenyl)methyl]-8-(3-methoxyphenoxy)-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-8-(3-methoxyphenoxy)-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-8-(3-methoxyphenoxy)-3,7-dimethylpurine-2,6-dione is COc1cccc(Oc2nc3c(c(=O)n(Cc4ccccc4Cl)c(=O)n3C)n2C)c1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-8-(3-methoxyphenoxy)-3,7-dimethylpurine-2,6-dione?
The InChIKey is RONXSPBJAXOPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O4/c1-24-17-18(23-20(24)30-15-9-6-8-14(11-15)29-3)25(2)21(28)26(19(17)27)12-13-7-4-5-10-16(13)22/h4-11H,12H2,1-3H3.
What are the key properties of 1-[(2-chlorophenyl)methyl]-8-(3-methoxyphenoxy)-3,7-dimethylpurine-2,6-dione?
1-[(2-chlorophenyl)methyl]-8-(3-methoxyphenoxy)-3,7-dimethylpurine-2,6-dione has a molecular weight of 426.86 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-8-(3-methoxyphenoxy)-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 1302972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).