4-bromo-2-[(E)-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]phenol

C13H13BrN4O — CID 135519992

IUPAC4-bromo-2-[(E)-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]phenol
SMILESCc1cc(C)nc(N/N=C/c2cc(Br)ccc2O)n1
InChIInChI=1S/C13H13BrN4O/c1-8-5-9(2)17-13(16-8)18-15-7-10-6-11(14)3-4-12(10)19/h3-7,19H,1-2H3,(H,16,17,18)/b15-7+
InChIKeyOHGBRHOHCXGAIT-VIZOYTHASA-N
MW321.18 g/mol
LogP3.01
Rot. Bonds3

About 4-bromo-2-[(E)-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]phenol

4-bromo-2-[(E)-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]phenol (PubChem CID 135519992) has the molecular formula C13H13BrN4O and a molecular weight of 321.18 g/mol. Its IUPAC name is 4-bromo-2-[(E)-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(E)-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]phenol
PubChem CID135519992
Molecular FormulaC13H13BrN4O
Molecular Weight321.18 g/mol
Exact Mass320.03
IUPAC Name4-bromo-2-[(E)-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]phenol
SMILESCc1cc(C)nc(N/N=C/c2cc(Br)ccc2O)n1
InChIInChI=1S/C13H13BrN4O/c1-8-5-9(2)17-13(16-8)18-15-7-10-6-11(14)3-4-12(10)19/h3-7,19H,1-2H3,(H,16,17,18)/b15-7+
InChIKeyOHGBRHOHCXGAIT-VIZOYTHASA-N
XLogP3.01
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.18
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(E)-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]phenol?
The IUPAC name of 4-bromo-2-[(E)-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]phenol (CID 135519992) is 4-bromo-2-[(E)-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[(E)-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]phenol?
The canonical SMILES for 4-bromo-2-[(E)-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]phenol is Cc1cc(C)nc(N/N=C/c2cc(Br)ccc2O)n1.
What is the InChIKey of 4-bromo-2-[(E)-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]phenol?
The InChIKey is OHGBRHOHCXGAIT-VIZOYTHASA-N. The full InChI is InChI=1S/C13H13BrN4O/c1-8-5-9(2)17-13(16-8)18-15-7-10-6-11(14)3-4-12(10)19/h3-7,19H,1-2H3,(H,16,17,18)/b15-7+.
What are the key properties of 4-bromo-2-[(E)-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]phenol?
4-bromo-2-[(E)-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]phenol has a molecular weight of 321.18 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(E)-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]phenol is sourced from PubChem (CID 135519992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).