7-benzyl-8-[(2E)-2-[(E)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]-3-methylpurine-2,6-dione

C22H19BrN6O2 — CID 22303658

IUPAC7-benzyl-8-[(2E)-2-[(E)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N/N=C/C(Br)=C\c1ccccc1)n2Cc1ccccc1
InChIInChI=1S/C22H19BrN6O2/c1-28-19-18(20(30)26-22(28)31)29(14-16-10-6-3-7-11-16)21(25-19)27-24-13-17(23)12-15-8-4-2-5-9-15/h2-13H,14H2,1H3,(H,25,27)(H,26,30,31)/b17-12+,24-13+
InChIKeyPKZURQVRZPRZKF-CMTUKCOLSA-N
MW479.34 g/mol
LogP3.31
Rot. Bonds6

About 7-benzyl-8-[(2E)-2-[(E)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]-3-methylpurine-2,6-dione

7-benzyl-8-[(2E)-2-[(E)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]-3-methylpurine-2,6-dione (PubChem CID 22303658) has the molecular formula C22H19BrN6O2 and a molecular weight of 479.34 g/mol. Its IUPAC name is 7-benzyl-8-[(2E)-2-[(E)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-8-[(2E)-2-[(E)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]-3-methylpurine-2,6-dione
PubChem CID22303658
Molecular FormulaC22H19BrN6O2
Molecular Weight479.34 g/mol
Exact Mass478.08
IUPAC Name7-benzyl-8-[(2E)-2-[(E)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N/N=C/C(Br)=C\c1ccccc1)n2Cc1ccccc1
InChIInChI=1S/C22H19BrN6O2/c1-28-19-18(20(30)26-22(28)31)29(14-16-10-6-3-7-11-16)21(25-19)27-24-13-17(23)12-15-8-4-2-5-9-15/h2-13H,14H2,1H3,(H,25,27)(H,26,30,31)/b17-12+,24-13+
InChIKeyPKZURQVRZPRZKF-CMTUKCOLSA-N
XLogP3.31
TPSA97.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.34
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

8-[(2E)-2-[(E)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 22303660
7-benzyl-8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 3370192
7-benzyl-8-[(2Z)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 25357959
8-(2-benzylidenehydrazinyl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 3811766
8-(2-benzylidenehydrazinyl)-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 171133682
8-(2-benzylidenehydrazinyl)-7-ethyl-3-methylpurine-2,6-dione
CID 5149414
8-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 135580283
8-(2-benzylidenehydrazinyl)-7-(3-chlorobut-2-enyl)-3-methylpurine-2,6-dione
CID 3104108
7-[(4-chlorophenyl)methyl]-8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 3829433
7-[(4-fluorophenyl)methyl]-8-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 136671398
8-(2-benzylidenehydrazinyl)-3-methyl-7-pentylpurine-2,6-dione
CID 3097628
8-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 44967615

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-[(2E)-2-[(E)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]-3-methylpurine-2,6-dione?
The IUPAC name of 7-benzyl-8-[(2E)-2-[(E)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]-3-methylpurine-2,6-dione (CID 22303658) is 7-benzyl-8-[(2E)-2-[(E)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-benzyl-8-[(2E)-2-[(E)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 7-benzyl-8-[(2E)-2-[(E)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/C(Br)=C\c1ccccc1)n2Cc1ccccc1.
What is the InChIKey of 7-benzyl-8-[(2E)-2-[(E)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]-3-methylpurine-2,6-dione?
The InChIKey is PKZURQVRZPRZKF-CMTUKCOLSA-N. The full InChI is InChI=1S/C22H19BrN6O2/c1-28-19-18(20(30)26-22(28)31)29(14-16-10-6-3-7-11-16)21(25-19)27-24-13-17(23)12-15-8-4-2-5-9-15/h2-13H,14H2,1H3,(H,25,27)(H,26,30,31)/b17-12+,24-13+.
What are the key properties of 7-benzyl-8-[(2E)-2-[(E)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]-3-methylpurine-2,6-dione?
7-benzyl-8-[(2E)-2-[(E)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]-3-methylpurine-2,6-dione has a molecular weight of 479.34 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-8-[(2E)-2-[(E)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 22303658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).