7-(3-bromophenyl)-2-methyl-1,9-dihydropurine-6,8-dione

C12H9BrN4O2 — CID 137254786

IUPAC7-(3-bromophenyl)-2-methyl-1,9-dihydropurine-6,8-dione
SMILESCc1nc2[nH]c(=O)n(-c3cccc(Br)c3)c2c(=O)[nH]1
InChIInChI=1S/C12H9BrN4O2/c1-6-14-10-9(11(18)15-6)17(12(19)16-10)8-4-2-3-7(13)5-8/h2-5H,1H3,(H2,14,15,16,18,19)
InChIKeyCERAQUZEGKJXBT-UHFFFAOYSA-N
MW321.13 g/mol
LogP1.47
Rot. Bonds1

About 7-(3-bromophenyl)-2-methyl-1,9-dihydropurine-6,8-dione

7-(3-bromophenyl)-2-methyl-1,9-dihydropurine-6,8-dione (PubChem CID 137254786) has the molecular formula C12H9BrN4O2 and a molecular weight of 321.13 g/mol. Its IUPAC name is 7-(3-bromophenyl)-2-methyl-1,9-dihydropurine-6,8-dione.

Molecular Properties

Compound Name7-(3-bromophenyl)-2-methyl-1,9-dihydropurine-6,8-dione
PubChem CID137254786
Molecular FormulaC12H9BrN4O2
Molecular Weight321.13 g/mol
Exact Mass319.99
IUPAC Name7-(3-bromophenyl)-2-methyl-1,9-dihydropurine-6,8-dione
SMILESCc1nc2[nH]c(=O)n(-c3cccc(Br)c3)c2c(=O)[nH]1
InChIInChI=1S/C12H9BrN4O2/c1-6-14-10-9(11(18)15-6)17(12(19)16-10)8-4-2-3-7(13)5-8/h2-5H,1H3,(H2,14,15,16,18,19)
InChIKeyCERAQUZEGKJXBT-UHFFFAOYSA-N
XLogP1.47
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.13
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(3-bromophenyl)-2-methyl-1,9-dihydropurine-6,8-dione?
The IUPAC name of 7-(3-bromophenyl)-2-methyl-1,9-dihydropurine-6,8-dione (CID 137254786) is 7-(3-bromophenyl)-2-methyl-1,9-dihydropurine-6,8-dione.
What is the SMILES notation for 7-(3-bromophenyl)-2-methyl-1,9-dihydropurine-6,8-dione?
The canonical SMILES for 7-(3-bromophenyl)-2-methyl-1,9-dihydropurine-6,8-dione is Cc1nc2[nH]c(=O)n(-c3cccc(Br)c3)c2c(=O)[nH]1.
What is the InChIKey of 7-(3-bromophenyl)-2-methyl-1,9-dihydropurine-6,8-dione?
The InChIKey is CERAQUZEGKJXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN4O2/c1-6-14-10-9(11(18)15-6)17(12(19)16-10)8-4-2-3-7(13)5-8/h2-5H,1H3,(H2,14,15,16,18,19).
What are the key properties of 7-(3-bromophenyl)-2-methyl-1,9-dihydropurine-6,8-dione?
7-(3-bromophenyl)-2-methyl-1,9-dihydropurine-6,8-dione has a molecular weight of 321.13 g/mol, XLogP of 1.47, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-bromophenyl)-2-methyl-1,9-dihydropurine-6,8-dione is sourced from PubChem (CID 137254786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).