8-(2-benzylidenehydrazinyl)-7-(3-chlorobut-2-enyl)-3-methylpurine-2,6-dione

C17H17ClN6O2 — CID 3104108

IUPAC8-(2-benzylidenehydrazinyl)-7-(3-chlorobut-2-enyl)-3-methylpurine-2,6-dione
SMILESCC(Cl)=CCn1c(NN=Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C17H17ClN6O2/c1-11(18)8-9-24-13-14(23(2)17(26)21-15(13)25)20-16(24)22-19-10-12-6-4-3-5-7-12/h3-8,10H,9H2,1-2H3,(H,20,22)(H,21,25,26)
InChIKeyINMHIGYFTYWHNP-UHFFFAOYSA-N
MW372.82 g/mol
LogP2.01
Rot. Bonds5

About 8-(2-benzylidenehydrazinyl)-7-(3-chlorobut-2-enyl)-3-methylpurine-2,6-dione

8-(2-benzylidenehydrazinyl)-7-(3-chlorobut-2-enyl)-3-methylpurine-2,6-dione (PubChem CID 3104108) has the molecular formula C17H17ClN6O2 and a molecular weight of 372.82 g/mol. Its IUPAC name is 8-(2-benzylidenehydrazinyl)-7-(3-chlorobut-2-enyl)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-(2-benzylidenehydrazinyl)-7-(3-chlorobut-2-enyl)-3-methylpurine-2,6-dione
PubChem CID3104108
Molecular FormulaC17H17ClN6O2
Molecular Weight372.82 g/mol
Exact Mass372.11
IUPAC Name8-(2-benzylidenehydrazinyl)-7-(3-chlorobut-2-enyl)-3-methylpurine-2,6-dione
SMILESCC(Cl)=CCn1c(NN=Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C17H17ClN6O2/c1-11(18)8-9-24-13-14(23(2)17(26)21-15(13)25)20-16(24)22-19-10-12-6-4-3-5-7-12/h3-8,10H,9H2,1-2H3,(H,20,22)(H,21,25,26)
InChIKeyINMHIGYFTYWHNP-UHFFFAOYSA-N
XLogP2.01
TPSA97.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.82
LogP ≤ 52.01
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-benzylidenehydrazinyl)-7-(3-chlorobut-2-enyl)-3-methylpurine-2,6-dione with MolForge

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

Launch Full Analysis

Related Compounds

8-[2-[(4-bromophenyl)methylidene]hydrazinyl]-7-(3-chlorobut-2-enyl)-3-methylpurine-2,6-dione
CID 3104096
8-(2-benzylidenehydrazinyl)-7-ethyl-3-methylpurine-2,6-dione
CID 5149414
8-(2-benzylidenehydrazinyl)-3-methyl-7-pentylpurine-2,6-dione
CID 3097628
8-(2-benzylidenehydrazinyl)-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 171133682
8-(2-benzylidenehydrazinyl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 3811766
7-benzyl-8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 3370192
7-(3-chlorobut-2-enyl)-8-hydrazinyl-3-methylpurine-2,6-dione
CID 819226
8-[2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-7-prop-2-enylpurine-2,6-dione
CID 3101151
7-ethyl-8-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 5054210
8-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-2-phenylethyl]-3-methylpurine-2,6-dione
CID 129375354
8-[(2Z)-2-benzylidenehydrazinyl]-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 40893474
8-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propylpurine-2,6-dione
CID 4978924

Frequently Asked Questions

What is the IUPAC name of 8-(2-benzylidenehydrazinyl)-7-(3-chlorobut-2-enyl)-3-methylpurine-2,6-dione?
The IUPAC name of 8-(2-benzylidenehydrazinyl)-7-(3-chlorobut-2-enyl)-3-methylpurine-2,6-dione (CID 3104108) is 8-(2-benzylidenehydrazinyl)-7-(3-chlorobut-2-enyl)-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-(2-benzylidenehydrazinyl)-7-(3-chlorobut-2-enyl)-3-methylpurine-2,6-dione?
The canonical SMILES for 8-(2-benzylidenehydrazinyl)-7-(3-chlorobut-2-enyl)-3-methylpurine-2,6-dione is CC(Cl)=CCn1c(NN=Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-(2-benzylidenehydrazinyl)-7-(3-chlorobut-2-enyl)-3-methylpurine-2,6-dione?
The InChIKey is INMHIGYFTYWHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN6O2/c1-11(18)8-9-24-13-14(23(2)17(26)21-15(13)25)20-16(24)22-19-10-12-6-4-3-5-7-12/h3-8,10H,9H2,1-2H3,(H,20,22)(H,21,25,26).
What are the key properties of 8-(2-benzylidenehydrazinyl)-7-(3-chlorobut-2-enyl)-3-methylpurine-2,6-dione?
8-(2-benzylidenehydrazinyl)-7-(3-chlorobut-2-enyl)-3-methylpurine-2,6-dione has a molecular weight of 372.82 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-benzylidenehydrazinyl)-7-(3-chlorobut-2-enyl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 3104108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).