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

C14H13BrN4O2 — CID 154720015

IUPAC8-(3-bromophenyl)-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(-c3cccc(Br)c3)n2C)n(C)c1=O
InChIInChI=1S/C14H13BrN4O2/c1-17-10-12(18(2)14(21)19(3)13(10)20)16-11(17)8-5-4-6-9(15)7-8/h4-7H,1-3H3
InChIKeyYESQPJHINJLFJT-UHFFFAOYSA-N
MW349.19 g/mol
LogP1.40
Rot. Bonds1

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

8-(3-bromophenyl)-1,3,7-trimethylpurine-2,6-dione (PubChem CID 154720015) has the molecular formula C14H13BrN4O2 and a molecular weight of 349.19 g/mol. Its IUPAC name is 8-(3-bromophenyl)-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(3-bromophenyl)-1,3,7-trimethylpurine-2,6-dione
PubChem CID154720015
Molecular FormulaC14H13BrN4O2
Molecular Weight349.19 g/mol
Exact Mass348.02
IUPAC Name8-(3-bromophenyl)-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(-c3cccc(Br)c3)n2C)n(C)c1=O
InChIInChI=1S/C14H13BrN4O2/c1-17-10-12(18(2)14(21)19(3)13(10)20)16-11(17)8-5-4-6-9(15)7-8/h4-7H,1-3H3
InChIKeyYESQPJHINJLFJT-UHFFFAOYSA-N
XLogP1.40
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.19
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,3,7-trimethyl-8-(6-methyl-3-pyridinyl)purine-2,6-dione
CID 167483189
4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)benzenesulfonate
CID 59749118
8-(3-bromophenyl)-6,11,13-trimethyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione
CID 102516934
N-[4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)phenyl]acetamide
CID 90855996
1,3,7-trimethyl-8-(1H-pyrazol-5-yl)purine-2,6-dione
CID 175188043
N-[4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)phenyl]benzamide
CID 57333958
8-(2-aminoethylamino)-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3581877
7-[(3-bromophenyl)methyl]-8-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione
CID 90403562
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-oxopropyl)purine-2,6-dione
CID 121354531
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione
CID 1105416
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[[3-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]purine-2,6-dione
CID 90443853
8-(4-bromophenoxy)-1,3,7-trimethylpurine-2,6-dione
CID 21234463

Frequently Asked Questions

What is the IUPAC name of 8-(3-bromophenyl)-1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 8-(3-bromophenyl)-1,3,7-trimethylpurine-2,6-dione (CID 154720015) is 8-(3-bromophenyl)-1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-(3-bromophenyl)-1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 8-(3-bromophenyl)-1,3,7-trimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(-c3cccc(Br)c3)n2C)n(C)c1=O.
What is the InChIKey of 8-(3-bromophenyl)-1,3,7-trimethylpurine-2,6-dione?
The InChIKey is YESQPJHINJLFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O2/c1-17-10-12(18(2)14(21)19(3)13(10)20)16-11(17)8-5-4-6-9(15)7-8/h4-7H,1-3H3.
What are the key properties of 8-(3-bromophenyl)-1,3,7-trimethylpurine-2,6-dione?
8-(3-bromophenyl)-1,3,7-trimethylpurine-2,6-dione has a molecular weight of 349.19 g/mol, XLogP of 1.40, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-bromophenyl)-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 154720015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).