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

C20H16ClFN4O3 — CID 1115907

IUPAC8-(4-chlorophenoxy)-7-[(3-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(Oc3ccc(Cl)cc3)n2Cc2cccc(F)c2)n(C)c1=O
InChIInChI=1S/C20H16ClFN4O3/c1-24-17-16(18(27)25(2)20(24)28)26(11-12-4-3-5-14(22)10-12)19(23-17)29-15-8-6-13(21)7-9-15/h3-10H,11H2,1-2H3
InChIKeyIBWHRLGQKNBSND-UHFFFAOYSA-N
MW414.82 g/mol
LogP3.07
Rot. Bonds4

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

8-(4-chlorophenoxy)-7-[(3-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 1115907) has the molecular formula C20H16ClFN4O3 and a molecular weight of 414.82 g/mol. Its IUPAC name is 8-(4-chlorophenoxy)-7-[(3-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(4-chlorophenoxy)-7-[(3-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID1115907
Molecular FormulaC20H16ClFN4O3
Molecular Weight414.82 g/mol
Exact Mass414.09
IUPAC Name8-(4-chlorophenoxy)-7-[(3-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(Oc3ccc(Cl)cc3)n2Cc2cccc(F)c2)n(C)c1=O
InChIInChI=1S/C20H16ClFN4O3/c1-24-17-16(18(27)25(2)20(24)28)26(11-12-4-3-5-14(22)10-12)19(23-17)29-15-8-6-13(21)7-9-15/h3-10H,11H2,1-2H3
InChIKeyIBWHRLGQKNBSND-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 8-(4-chlorophenoxy)-7-[(3-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-(4-chlorophenoxy)-7-[(3-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 1115907) is 8-(4-chlorophenoxy)-7-[(3-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(4-chlorophenoxy)-7-[(3-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(4-chlorophenoxy)-7-[(3-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(Oc3ccc(Cl)cc3)n2Cc2cccc(F)c2)n(C)c1=O.
What is the InChIKey of 8-(4-chlorophenoxy)-7-[(3-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is IBWHRLGQKNBSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN4O3/c1-24-17-16(18(27)25(2)20(24)28)26(11-12-4-3-5-14(22)10-12)19(23-17)29-15-8-6-13(21)7-9-15/h3-10H,11H2,1-2H3.
What are the key properties of 8-(4-chlorophenoxy)-7-[(3-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
8-(4-chlorophenoxy)-7-[(3-fluorophenyl)methyl]-1,3-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 8-(4-chlorophenoxy)-7-[(3-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 1115907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).