8-[2-[(4-bromophenyl)methylidene]hydrazinyl]-7-(3-chlorobut-2-enyl)-3-methylpurine-2,6-dione

C17H16BrClN6O2 — CID 3104096

IUPAC8-[2-[(4-bromophenyl)methylidene]hydrazinyl]-7-(3-chlorobut-2-enyl)-3-methylpurine-2,6-dione
SMILESCC(Cl)=CCn1c(NN=Cc2ccc(Br)cc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C17H16BrClN6O2/c1-10(19)7-8-25-13-14(24(2)17(27)22-15(13)26)21-16(25)23-20-9-11-3-5-12(18)6-4-11/h3-7,9H,8H2,1-2H3,(H,21,23)(H,22,26,27)
InChIKeyDAKARXAZARHXOL-UHFFFAOYSA-N
MW451.71 g/mol
LogP2.77
Rot. Bonds5

About 8-[2-[(4-bromophenyl)methylidene]hydrazinyl]-7-(3-chlorobut-2-enyl)-3-methylpurine-2,6-dione

8-[2-[(4-bromophenyl)methylidene]hydrazinyl]-7-(3-chlorobut-2-enyl)-3-methylpurine-2,6-dione (PubChem CID 3104096) has the molecular formula C17H16BrClN6O2 and a molecular weight of 451.71 g/mol. Its IUPAC name is 8-[2-[(4-bromophenyl)methylidene]hydrazinyl]-7-(3-chlorobut-2-enyl)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-[2-[(4-bromophenyl)methylidene]hydrazinyl]-7-(3-chlorobut-2-enyl)-3-methylpurine-2,6-dione
PubChem CID3104096
Molecular FormulaC17H16BrClN6O2
Molecular Weight451.71 g/mol
Exact Mass450.02
IUPAC Name8-[2-[(4-bromophenyl)methylidene]hydrazinyl]-7-(3-chlorobut-2-enyl)-3-methylpurine-2,6-dione
SMILESCC(Cl)=CCn1c(NN=Cc2ccc(Br)cc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C17H16BrClN6O2/c1-10(19)7-8-25-13-14(24(2)17(27)22-15(13)26)21-16(25)23-20-9-11-3-5-12(18)6-4-11/h3-7,9H,8H2,1-2H3,(H,21,23)(H,22,26,27)
InChIKeyDAKARXAZARHXOL-UHFFFAOYSA-N
XLogP2.77
TPSA97.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.71
LogP ≤ 52.77
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'}

Analyze 8-[2-[(4-bromophenyl)methylidene]hydrazinyl]-7-(3-chlorobut-2-enyl)-3-methylpurine-2,6-dione with MolForge

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Related Compounds

8-(2-benzylidenehydrazinyl)-7-(3-chlorobut-2-enyl)-3-methylpurine-2,6-dione
CID 3104108
8-[2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-7-prop-2-enylpurine-2,6-dione
CID 3101151
8-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-7-propylpurine-2,6-dione
CID 18206259
8-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-2-phenylethyl]-3-methylpurine-2,6-dione
CID 129375354
3-methyl-8-[2-[(4-methylphenyl)methylidene]hydrazinyl]-7-propylpurine-2,6-dione
CID 3792261
7-(3-chlorobut-2-enyl)-8-hydrazinyl-3-methylpurine-2,6-dione
CID 819226
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
7-[(2S)-2,3-dihydroxypropyl]-8-[(2Z)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 7367860
7-benzyl-8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 3370192
7-[(Z)-3-chlorobut-2-enyl]-8-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 6854938
8-(2-benzylidenehydrazinyl)-3-methyl-7-pentylpurine-2,6-dione
CID 3097628

Frequently Asked Questions

What is the IUPAC name of 8-[2-[(4-bromophenyl)methylidene]hydrazinyl]-7-(3-chlorobut-2-enyl)-3-methylpurine-2,6-dione?
The IUPAC name of 8-[2-[(4-bromophenyl)methylidene]hydrazinyl]-7-(3-chlorobut-2-enyl)-3-methylpurine-2,6-dione (CID 3104096) is 8-[2-[(4-bromophenyl)methylidene]hydrazinyl]-7-(3-chlorobut-2-enyl)-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-[2-[(4-bromophenyl)methylidene]hydrazinyl]-7-(3-chlorobut-2-enyl)-3-methylpurine-2,6-dione?
The canonical SMILES for 8-[2-[(4-bromophenyl)methylidene]hydrazinyl]-7-(3-chlorobut-2-enyl)-3-methylpurine-2,6-dione is CC(Cl)=CCn1c(NN=Cc2ccc(Br)cc2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-[2-[(4-bromophenyl)methylidene]hydrazinyl]-7-(3-chlorobut-2-enyl)-3-methylpurine-2,6-dione?
The InChIKey is DAKARXAZARHXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClN6O2/c1-10(19)7-8-25-13-14(24(2)17(27)22-15(13)26)21-16(25)23-20-9-11-3-5-12(18)6-4-11/h3-7,9H,8H2,1-2H3,(H,21,23)(H,22,26,27).
What are the key properties of 8-[2-[(4-bromophenyl)methylidene]hydrazinyl]-7-(3-chlorobut-2-enyl)-3-methylpurine-2,6-dione?
8-[2-[(4-bromophenyl)methylidene]hydrazinyl]-7-(3-chlorobut-2-enyl)-3-methylpurine-2,6-dione has a molecular weight of 451.71 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[(4-bromophenyl)methylidene]hydrazinyl]-7-(3-chlorobut-2-enyl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 3104096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).