8-[(3-bromophenyl)methoxy]-1,3,7-trimethylpurine-2,6-dione

C15H15BrN4O3 — CID 46232852

IUPAC8-[(3-bromophenyl)methoxy]-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(OCc3cccc(Br)c3)n2C)n(C)c1=O
InChIInChI=1S/C15H15BrN4O3/c1-18-11-12(19(2)15(22)20(3)13(11)21)17-14(18)23-8-9-5-4-6-10(16)7-9/h4-7H,8H2,1-3H3
InChIKeyUMXJQISLIGIYPW-UHFFFAOYSA-N
MW379.21 g/mol
LogP1.31
Rot. Bonds3

About 8-[(3-bromophenyl)methoxy]-1,3,7-trimethylpurine-2,6-dione

8-[(3-bromophenyl)methoxy]-1,3,7-trimethylpurine-2,6-dione (PubChem CID 46232852) has the molecular formula C15H15BrN4O3 and a molecular weight of 379.21 g/mol. Its IUPAC name is 8-[(3-bromophenyl)methoxy]-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(3-bromophenyl)methoxy]-1,3,7-trimethylpurine-2,6-dione
PubChem CID46232852
Molecular FormulaC15H15BrN4O3
Molecular Weight379.21 g/mol
Exact Mass378.03
IUPAC Name8-[(3-bromophenyl)methoxy]-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(OCc3cccc(Br)c3)n2C)n(C)c1=O
InChIInChI=1S/C15H15BrN4O3/c1-18-11-12(19(2)15(22)20(3)13(11)21)17-14(18)23-8-9-5-4-6-10(16)7-9/h4-7H,8H2,1-3H3
InChIKeyUMXJQISLIGIYPW-UHFFFAOYSA-N
XLogP1.31
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.21
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[(3-bromophenyl)methoxy]-1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 8-[(3-bromophenyl)methoxy]-1,3,7-trimethylpurine-2,6-dione (CID 46232852) is 8-[(3-bromophenyl)methoxy]-1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-[(3-bromophenyl)methoxy]-1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 8-[(3-bromophenyl)methoxy]-1,3,7-trimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(OCc3cccc(Br)c3)n2C)n(C)c1=O.
What is the InChIKey of 8-[(3-bromophenyl)methoxy]-1,3,7-trimethylpurine-2,6-dione?
The InChIKey is UMXJQISLIGIYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN4O3/c1-18-11-12(19(2)15(22)20(3)13(11)21)17-14(18)23-8-9-5-4-6-10(16)7-9/h4-7H,8H2,1-3H3.
What are the key properties of 8-[(3-bromophenyl)methoxy]-1,3,7-trimethylpurine-2,6-dione?
8-[(3-bromophenyl)methoxy]-1,3,7-trimethylpurine-2,6-dione has a molecular weight of 379.21 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3-bromophenyl)methoxy]-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 46232852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).