3-bromo-6-methyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one

C6H5BrN4O — CID 136748574

IUPAC3-bromo-6-methyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
SMILESCc1nc2n[nH]c(Br)c2c(=O)[nH]1
InChIInChI=1S/C6H5BrN4O/c1-2-8-5-3(6(12)9-2)4(7)10-11-5/h1H3,(H2,8,9,10,11,12)
InChIKeyTVHDWXFEGVXMNE-UHFFFAOYSA-N
MW229.04 g/mol
LogP0.72
Rot. Bonds

About 3-bromo-6-methyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one

3-bromo-6-methyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 136748574) has the molecular formula C6H5BrN4O and a molecular weight of 229.04 g/mol. Its IUPAC name is 3-bromo-6-methyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-bromo-6-methyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
PubChem CID136748574
Molecular FormulaC6H5BrN4O
Molecular Weight229.04 g/mol
Exact Mass227.96
IUPAC Name3-bromo-6-methyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
SMILESCc1nc2n[nH]c(Br)c2c(=O)[nH]1
InChIInChI=1S/C6H5BrN4O/c1-2-8-5-3(6(12)9-2)4(7)10-11-5/h1H3,(H2,8,9,10,11,12)
InChIKeyTVHDWXFEGVXMNE-UHFFFAOYSA-N
XLogP0.72
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.04
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-bromo-6-methyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-methyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-bromo-6-methyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (CID 136748574) is 3-bromo-6-methyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-bromo-6-methyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-bromo-6-methyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is Cc1nc2n[nH]c(Br)c2c(=O)[nH]1.
What is the InChIKey of 3-bromo-6-methyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is TVHDWXFEGVXMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrN4O/c1-2-8-5-3(6(12)9-2)4(7)10-11-5/h1H3,(H2,8,9,10,11,12).
What are the key properties of 3-bromo-6-methyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
3-bromo-6-methyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 229.04 g/mol, XLogP of 0.72, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-methyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136748574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).