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

C20H16ClFN4O3 — CID 3691584

IUPAC1-[(2-chlorophenyl)methyl]-8-(4-fluorophenoxy)-3,7-dimethylpurine-2,6-dione
SMILESCn1c(Oc2ccc(F)cc2)nc2c1c(=O)n(Cc1ccccc1Cl)c(=O)n2C
InChIInChI=1S/C20H16ClFN4O3/c1-24-16-17(23-19(24)29-14-9-7-13(22)8-10-14)25(2)20(28)26(18(16)27)11-12-5-3-4-6-15(12)21/h3-10H,11H2,1-2H3
InChIKeyMKXVDDYLGJDQNY-UHFFFAOYSA-N
MW414.82 g/mol
LogP3.07
Rot. Bonds4

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

1-[(2-chlorophenyl)methyl]-8-(4-fluorophenoxy)-3,7-dimethylpurine-2,6-dione (PubChem CID 3691584) has the molecular formula C20H16ClFN4O3 and a molecular weight of 414.82 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-8-(4-fluorophenoxy)-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-8-(4-fluorophenoxy)-3,7-dimethylpurine-2,6-dione
PubChem CID3691584
Molecular FormulaC20H16ClFN4O3
Molecular Weight414.82 g/mol
Exact Mass414.09
IUPAC Name1-[(2-chlorophenyl)methyl]-8-(4-fluorophenoxy)-3,7-dimethylpurine-2,6-dione
SMILESCn1c(Oc2ccc(F)cc2)nc2c1c(=O)n(Cc1ccccc1Cl)c(=O)n2C
InChIInChI=1S/C20H16ClFN4O3/c1-24-16-17(23-19(24)29-14-9-7-13(22)8-10-14)25(2)20(28)26(18(16)27)11-12-5-3-4-6-15(12)21/h3-10H,11H2,1-2H3
InChIKeyMKXVDDYLGJDQNY-UHFFFAOYSA-N
XLogP3.07
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.82
LogP ≤ 53.07
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-(4-fluorophenoxy)-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-8-(4-fluorophenoxy)-3,7-dimethylpurine-2,6-dione (CID 3691584) is 1-[(2-chlorophenyl)methyl]-8-(4-fluorophenoxy)-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-8-(4-fluorophenoxy)-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-8-(4-fluorophenoxy)-3,7-dimethylpurine-2,6-dione is Cn1c(Oc2ccc(F)cc2)nc2c1c(=O)n(Cc1ccccc1Cl)c(=O)n2C.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-8-(4-fluorophenoxy)-3,7-dimethylpurine-2,6-dione?
The InChIKey is MKXVDDYLGJDQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN4O3/c1-24-16-17(23-19(24)29-14-9-7-13(22)8-10-14)25(2)20(28)26(18(16)27)11-12-5-3-4-6-15(12)21/h3-10H,11H2,1-2H3.
What are the key properties of 1-[(2-chlorophenyl)methyl]-8-(4-fluorophenoxy)-3,7-dimethylpurine-2,6-dione?
1-[(2-chlorophenyl)methyl]-8-(4-fluorophenoxy)-3,7-dimethylpurine-2,6-dione has a molecular weight of 414.82 g/mol, XLogP of 3.07, 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-(4-fluorophenoxy)-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 3691584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).