8-bromo-1,3-dimethyl-5,7-dihydro-4H-purine-2,6-dione

C7H9BrN4O2 — CID 90447944

IUPAC8-bromo-1,3-dimethyl-5,7-dihydro-4H-purine-2,6-dione
SMILESCN1C(=O)C2NC(Br)=NC2N(C)C1=O
InChIInChI=1S/C7H9BrN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h3-4H,1-2H3,(H,9,10)
InChIKeyCUDLNBXDFCGJJA-UHFFFAOYSA-N
MW261.08 g/mol
LogP-0.44
Rot. Bonds

About 8-bromo-1,3-dimethyl-5,7-dihydro-4H-purine-2,6-dione

8-bromo-1,3-dimethyl-5,7-dihydro-4H-purine-2,6-dione (PubChem CID 90447944) has the molecular formula C7H9BrN4O2 and a molecular weight of 261.08 g/mol. Its IUPAC name is 8-bromo-1,3-dimethyl-5,7-dihydro-4H-purine-2,6-dione.

Molecular Properties

Compound Name8-bromo-1,3-dimethyl-5,7-dihydro-4H-purine-2,6-dione
PubChem CID90447944
Molecular FormulaC7H9BrN4O2
Molecular Weight261.08 g/mol
Exact Mass259.99
IUPAC Name8-bromo-1,3-dimethyl-5,7-dihydro-4H-purine-2,6-dione
SMILESCN1C(=O)C2NC(Br)=NC2N(C)C1=O
InChIInChI=1S/C7H9BrN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h3-4H,1-2H3,(H,9,10)
InChIKeyCUDLNBXDFCGJJA-UHFFFAOYSA-N
XLogP-0.44
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.08
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 3591427
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CID 3052767
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Frequently Asked Questions

What is the IUPAC name of 8-bromo-1,3-dimethyl-5,7-dihydro-4H-purine-2,6-dione?
The IUPAC name of 8-bromo-1,3-dimethyl-5,7-dihydro-4H-purine-2,6-dione (CID 90447944) is 8-bromo-1,3-dimethyl-5,7-dihydro-4H-purine-2,6-dione.
What is the SMILES notation for 8-bromo-1,3-dimethyl-5,7-dihydro-4H-purine-2,6-dione?
The canonical SMILES for 8-bromo-1,3-dimethyl-5,7-dihydro-4H-purine-2,6-dione is CN1C(=O)C2NC(Br)=NC2N(C)C1=O.
What is the InChIKey of 8-bromo-1,3-dimethyl-5,7-dihydro-4H-purine-2,6-dione?
The InChIKey is CUDLNBXDFCGJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h3-4H,1-2H3,(H,9,10).
What are the key properties of 8-bromo-1,3-dimethyl-5,7-dihydro-4H-purine-2,6-dione?
8-bromo-1,3-dimethyl-5,7-dihydro-4H-purine-2,6-dione has a molecular weight of 261.08 g/mol, XLogP of -0.44, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1,3-dimethyl-5,7-dihydro-4H-purine-2,6-dione is sourced from PubChem (CID 90447944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).