8-bromo-7-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione

C17H17BrN4O5 — CID 662674

IUPAC8-bromo-7-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
SMILESCOc1ccc(C(=O)Cn2c(Br)nc3c2c(=O)n(C)c(=O)n3C)cc1OC
InChIInChI=1S/C17H17BrN4O5/c1-20-14-13(15(24)21(2)17(20)25)22(16(18)19-14)8-10(23)9-5-6-11(26-3)12(7-9)27-4/h5-7H,8H2,1-4H3
InChIKeyBFEWQUYRXOPUSK-UHFFFAOYSA-N
MW437.25 g/mol
LogP1.10
Rot. Bonds5

About 8-bromo-7-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione

8-bromo-7-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 662674) has the molecular formula C17H17BrN4O5 and a molecular weight of 437.25 g/mol. Its IUPAC name is 8-bromo-7-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-bromo-7-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
PubChem CID662674
Molecular FormulaC17H17BrN4O5
Molecular Weight437.25 g/mol
Exact Mass436.04
IUPAC Name8-bromo-7-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
SMILESCOc1ccc(C(=O)Cn2c(Br)nc3c2c(=O)n(C)c(=O)n3C)cc1OC
InChIInChI=1S/C17H17BrN4O5/c1-20-14-13(15(24)21(2)17(20)25)22(16(18)19-14)8-10(23)9-5-6-11(26-3)12(7-9)27-4/h5-7H,8H2,1-4H3
InChIKeyBFEWQUYRXOPUSK-UHFFFAOYSA-N
XLogP1.10
TPSA97.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.25
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-bromo-7-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione (CID 662674) is 8-bromo-7-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-bromo-7-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-bromo-7-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione is COc1ccc(C(=O)Cn2c(Br)nc3c2c(=O)n(C)c(=O)n3C)cc1OC.
What is the InChIKey of 8-bromo-7-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is BFEWQUYRXOPUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4O5/c1-20-14-13(15(24)21(2)17(20)25)22(16(18)19-14)8-10(23)9-5-6-11(26-3)12(7-9)27-4/h5-7H,8H2,1-4H3.
What are the key properties of 8-bromo-7-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
8-bromo-7-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 437.25 g/mol, XLogP of 1.10, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 662674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).