5-bromo-1-methyl-3H-purine-2,6-dione

C6H5BrN4O2 — CID 54185047

IUPAC5-bromo-1-methyl-3H-purine-2,6-dione
SMILESCN1C(=O)NC2=NC=NC2(Br)C1=O
InChIInChI=1S/C6H5BrN4O2/c1-11-4(12)6(7)3(8-2-9-6)10-5(11)13/h2H,1H3,(H,8,9,10,13)
InChIKeyPENCRJCKTJPVJV-UHFFFAOYSA-N
MW245.04 g/mol
LogP-0.30
Rot. Bonds

About 5-bromo-1-methyl-3H-purine-2,6-dione

5-bromo-1-methyl-3H-purine-2,6-dione (PubChem CID 54185047) has the molecular formula C6H5BrN4O2 and a molecular weight of 245.04 g/mol. Its IUPAC name is 5-bromo-1-methyl-3H-purine-2,6-dione.

Molecular Properties

Compound Name5-bromo-1-methyl-3H-purine-2,6-dione
PubChem CID54185047
Molecular FormulaC6H5BrN4O2
Molecular Weight245.04 g/mol
Exact Mass243.96
IUPAC Name5-bromo-1-methyl-3H-purine-2,6-dione
SMILESCN1C(=O)NC2=NC=NC2(Br)C1=O
InChIInChI=1S/C6H5BrN4O2/c1-11-4(12)6(7)3(8-2-9-6)10-5(11)13/h2H,1H3,(H,8,9,10,13)
InChIKeyPENCRJCKTJPVJV-UHFFFAOYSA-N
XLogP-0.30
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.04
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-methyl-3H-purine-2,6-dione?
The IUPAC name of 5-bromo-1-methyl-3H-purine-2,6-dione (CID 54185047) is 5-bromo-1-methyl-3H-purine-2,6-dione.
What is the SMILES notation for 5-bromo-1-methyl-3H-purine-2,6-dione?
The canonical SMILES for 5-bromo-1-methyl-3H-purine-2,6-dione is CN1C(=O)NC2=NC=NC2(Br)C1=O.
What is the InChIKey of 5-bromo-1-methyl-3H-purine-2,6-dione?
The InChIKey is PENCRJCKTJPVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrN4O2/c1-11-4(12)6(7)3(8-2-9-6)10-5(11)13/h2H,1H3,(H,8,9,10,13).
What are the key properties of 5-bromo-1-methyl-3H-purine-2,6-dione?
5-bromo-1-methyl-3H-purine-2,6-dione has a molecular weight of 245.04 g/mol, XLogP of -0.30, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-methyl-3H-purine-2,6-dione is sourced from PubChem (CID 54185047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).