8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione

C17H17ClN6O2 — CID 3275135

IUPAC8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione
SMILESC=C(C)Cn1c(NN=Cc2ccccc2Cl)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C17H17ClN6O2/c1-10(2)9-24-13-14(23(3)17(26)21-15(13)25)20-16(24)22-19-8-11-6-4-5-7-12(11)18/h4-8H,1,9H2,2-3H3,(H,20,22)(H,21,25,26)
InChIKeyIZWFSLWBCYJPLU-UHFFFAOYSA-N
MW372.82 g/mol
LogP2.10
Rot. Bonds5

About 8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione

8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione (PubChem CID 3275135) has the molecular formula C17H17ClN6O2 and a molecular weight of 372.82 g/mol. Its IUPAC name is 8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione
PubChem CID3275135
Molecular FormulaC17H17ClN6O2
Molecular Weight372.82 g/mol
Exact Mass372.11
IUPAC Name8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione
SMILESC=C(C)Cn1c(NN=Cc2ccccc2Cl)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C17H17ClN6O2/c1-10(2)9-24-13-14(23(3)17(26)21-15(13)25)20-16(24)22-19-8-11-6-4-5-7-12(11)18/h4-8H,1,9H2,2-3H3,(H,20,22)(H,21,25,26)
InChIKeyIZWFSLWBCYJPLU-UHFFFAOYSA-N
XLogP2.10
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 ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione
CID 3554591
7-benzyl-8-[(2Z)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 25357959
8-[2-[4-(2-chlorophenyl)but-3-en-2-ylidene]hydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione
CID 1124898
8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione
CID 4003251
8-[(2Z)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-(2-hydroxy-3-propan-2-yloxypropyl)-3-methylpurine-2,6-dione
CID 6154628
8-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propylpurine-2,6-dione
CID 135630531
7-[(4-chlorophenyl)methyl]-8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 3829433
8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 3412935
7-[(4-fluorophenyl)methyl]-8-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 136671398
8-(2-benzylidenehydrazinyl)-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 171133682
8-[(2E)-2-butan-2-ylidenehydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione
CID 5405473
8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-7-octylpurine-2,6-dione
CID 171138038

Frequently Asked Questions

What is the IUPAC name of 8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione?
The IUPAC name of 8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione (CID 3275135) is 8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione.
What is the SMILES notation for 8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione?
The canonical SMILES for 8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione is C=C(C)Cn1c(NN=Cc2ccccc2Cl)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione?
The InChIKey is IZWFSLWBCYJPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN6O2/c1-10(2)9-24-13-14(23(3)17(26)21-15(13)25)20-16(24)22-19-8-11-6-4-5-7-12(11)18/h4-8H,1,9H2,2-3H3,(H,20,22)(H,21,25,26).
What are the key properties of 8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione?
8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione has a molecular weight of 372.82 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione is sourced from PubChem (CID 3275135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).