8-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione

C21H18BrFN6O2 — CID 25334743

IUPAC8-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N/N=C\c3ccc(Br)cc3)n2Cc2ccccc2F)n(C)c1=O
InChIInChI=1S/C21H18BrFN6O2/c1-27-18-17(19(30)28(2)21(27)31)29(12-14-5-3-4-6-16(14)23)20(25-18)26-24-11-13-7-9-15(22)10-8-13/h3-11H,12H2,1-2H3,(H,25,26)/b24-11-
InChIKeyANVULLCZFGRDSO-MYKKPKGFSA-N
MW485.32 g/mol
LogP2.83
Rot. Bonds5

About 8-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione

8-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 25334743) has the molecular formula C21H18BrFN6O2 and a molecular weight of 485.32 g/mol. Its IUPAC name is 8-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID25334743
Molecular FormulaC21H18BrFN6O2
Molecular Weight485.32 g/mol
Exact Mass484.07
IUPAC Name8-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N/N=C\c3ccc(Br)cc3)n2Cc2ccccc2F)n(C)c1=O
InChIInChI=1S/C21H18BrFN6O2/c1-27-18-17(19(30)28(2)21(27)31)29(12-14-5-3-4-6-16(14)23)20(25-18)26-24-11-13-7-9-15(22)10-8-13/h3-11H,12H2,1-2H3,(H,25,26)/b24-11-
InChIKeyANVULLCZFGRDSO-MYKKPKGFSA-N
XLogP2.83
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.32
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-[(4-chlorophenyl)methyl]-8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 3778925
7-benzyl-8-[(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 136714361
8-[(2E)-2-benzylidenehydrazinyl]-7-[(2,5-dimethylphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 18291528
8-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
CID 136675965
7-[(3-fluorophenyl)methyl]-1,3-dimethyl-8-[2-(pyridin-4-ylmethylidene)hydrazinyl]purine-2,6-dione
CID 4308825
8-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 136815721
8-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-propylpurine-2,6-dione
CID 135650576
8-chloro-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 573058
7-benzyl-8-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 136911299
8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
CID 3600648
7-[(4-chlorophenyl)methyl]-8-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 171133723
[4-[[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 1409721

Frequently Asked Questions

What is the IUPAC name of 8-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 25334743) is 8-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(N/N=C\c3ccc(Br)cc3)n2Cc2ccccc2F)n(C)c1=O.
What is the InChIKey of 8-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is ANVULLCZFGRDSO-MYKKPKGFSA-N. The full InChI is InChI=1S/C21H18BrFN6O2/c1-27-18-17(19(30)28(2)21(27)31)29(12-14-5-3-4-6-16(14)23)20(25-18)26-24-11-13-7-9-15(22)10-8-13/h3-11H,12H2,1-2H3,(H,25,26)/b24-11-.
What are the key properties of 8-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
8-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 485.32 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 25334743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).