1-[(2-chlorophenyl)methyl]-8-(3,4-dimethylphenoxy)-3,7-dimethylpurine-2,6-dione

C22H21ClN4O3 — CID 3778955

IUPAC1-[(2-chlorophenyl)methyl]-8-(3,4-dimethylphenoxy)-3,7-dimethylpurine-2,6-dione
SMILESCc1ccc(Oc2nc3c(c(=O)n(Cc4ccccc4Cl)c(=O)n3C)n2C)cc1C
InChIInChI=1S/C22H21ClN4O3/c1-13-9-10-16(11-14(13)2)30-21-24-19-18(25(21)3)20(28)27(22(29)26(19)4)12-15-7-5-6-8-17(15)23/h5-11H,12H2,1-4H3
InChIKeyHXQZMXAPDUPSJT-UHFFFAOYSA-N
MW424.89 g/mol
LogP3.54
Rot. Bonds4

About 1-[(2-chlorophenyl)methyl]-8-(3,4-dimethylphenoxy)-3,7-dimethylpurine-2,6-dione

1-[(2-chlorophenyl)methyl]-8-(3,4-dimethylphenoxy)-3,7-dimethylpurine-2,6-dione (PubChem CID 3778955) has the molecular formula C22H21ClN4O3 and a molecular weight of 424.89 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-8-(3,4-dimethylphenoxy)-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-8-(3,4-dimethylphenoxy)-3,7-dimethylpurine-2,6-dione
PubChem CID3778955
Molecular FormulaC22H21ClN4O3
Molecular Weight424.89 g/mol
Exact Mass424.13
IUPAC Name1-[(2-chlorophenyl)methyl]-8-(3,4-dimethylphenoxy)-3,7-dimethylpurine-2,6-dione
SMILESCc1ccc(Oc2nc3c(c(=O)n(Cc4ccccc4Cl)c(=O)n3C)n2C)cc1C
InChIInChI=1S/C22H21ClN4O3/c1-13-9-10-16(11-14(13)2)30-21-24-19-18(25(21)3)20(28)27(22(29)26(19)4)12-15-7-5-6-8-17(15)23/h5-11H,12H2,1-4H3
InChIKeyHXQZMXAPDUPSJT-UHFFFAOYSA-N
XLogP3.54
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-8-(3,4-dimethylphenoxy)-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-8-(3,4-dimethylphenoxy)-3,7-dimethylpurine-2,6-dione (CID 3778955) is 1-[(2-chlorophenyl)methyl]-8-(3,4-dimethylphenoxy)-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-8-(3,4-dimethylphenoxy)-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-8-(3,4-dimethylphenoxy)-3,7-dimethylpurine-2,6-dione is Cc1ccc(Oc2nc3c(c(=O)n(Cc4ccccc4Cl)c(=O)n3C)n2C)cc1C.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-8-(3,4-dimethylphenoxy)-3,7-dimethylpurine-2,6-dione?
The InChIKey is HXQZMXAPDUPSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O3/c1-13-9-10-16(11-14(13)2)30-21-24-19-18(25(21)3)20(28)27(22(29)26(19)4)12-15-7-5-6-8-17(15)23/h5-11H,12H2,1-4H3.
What are the key properties of 1-[(2-chlorophenyl)methyl]-8-(3,4-dimethylphenoxy)-3,7-dimethylpurine-2,6-dione?
1-[(2-chlorophenyl)methyl]-8-(3,4-dimethylphenoxy)-3,7-dimethylpurine-2,6-dione has a molecular weight of 424.89 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-8-(3,4-dimethylphenoxy)-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 3778955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).