8-(4-bromophenoxy)-1,3,7-trimethylpurine-2,6-dione

C14H13BrN4O3 — CID 21234463

IUPAC8-(4-bromophenoxy)-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(Oc3ccc(Br)cc3)n2C)n(C)c1=O
InChIInChI=1S/C14H13BrN4O3/c1-17-10-11(18(2)14(21)19(3)12(10)20)16-13(17)22-9-6-4-8(15)5-7-9/h4-7H,1-3H3
InChIKeyYONFJANBWRMGCE-UHFFFAOYSA-N
MW365.19 g/mol
LogP1.53
Rot. Bonds2

About 8-(4-bromophenoxy)-1,3,7-trimethylpurine-2,6-dione

8-(4-bromophenoxy)-1,3,7-trimethylpurine-2,6-dione (PubChem CID 21234463) has the molecular formula C14H13BrN4O3 and a molecular weight of 365.19 g/mol. Its IUPAC name is 8-(4-bromophenoxy)-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(4-bromophenoxy)-1,3,7-trimethylpurine-2,6-dione
PubChem CID21234463
Molecular FormulaC14H13BrN4O3
Molecular Weight365.19 g/mol
Exact Mass364.02
IUPAC Name8-(4-bromophenoxy)-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(Oc3ccc(Br)cc3)n2C)n(C)c1=O
InChIInChI=1S/C14H13BrN4O3/c1-17-10-11(18(2)14(21)19(3)12(10)20)16-13(17)22-9-6-4-8(15)5-7-9/h4-7H,1-3H3
InChIKeyYONFJANBWRMGCE-UHFFFAOYSA-N
XLogP1.53
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.19
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(4-bromophenyl)methyl]-3,7-dimethyl-8-(4-methylphenoxy)purine-2,6-dione
CID 3849985
methyl 4-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate
CID 4607938
8-[(4-methoxyphenyl)methoxy]-1,3,7-trimethylpurine-2,6-dione
CID 947545
7-[(2-bromophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 1276974
8-(4-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 5300054
4-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)oxybenzaldehyde
CID 162654602
8-[2-(4-chlorophenoxy)ethoxy]-1,3,7-trimethylpurine-2,6-dione
CID 53375712
7-[(4-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 3289937
7-[(2-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 1271697
1,3,7-trimethyl-8-[3-[4-(trifluoromethoxy)phenoxy]propoxy]purine-2,6-dione
CID 172772688
8-[2-(4-bromophenyl)sulfanylethyl]-1,3,7-trimethylpurine-2,6-dione
CID 70684855
7-[(4-bromophenyl)methyl]-8-chloro-1,3-dimethylpurine-2,6-dione
CID 598171

Frequently Asked Questions

What is the IUPAC name of 8-(4-bromophenoxy)-1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 8-(4-bromophenoxy)-1,3,7-trimethylpurine-2,6-dione (CID 21234463) is 8-(4-bromophenoxy)-1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-(4-bromophenoxy)-1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 8-(4-bromophenoxy)-1,3,7-trimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(Oc3ccc(Br)cc3)n2C)n(C)c1=O.
What is the InChIKey of 8-(4-bromophenoxy)-1,3,7-trimethylpurine-2,6-dione?
The InChIKey is YONFJANBWRMGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O3/c1-17-10-11(18(2)14(21)19(3)12(10)20)16-13(17)22-9-6-4-8(15)5-7-9/h4-7H,1-3H3.
What are the key properties of 8-(4-bromophenoxy)-1,3,7-trimethylpurine-2,6-dione?
8-(4-bromophenoxy)-1,3,7-trimethylpurine-2,6-dione has a molecular weight of 365.19 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-bromophenoxy)-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 21234463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).