8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione

C15H15ClN6O3 — CID 3554591

IUPAC8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(NN=Cc1ccccc1Cl)n2CCO
InChIInChI=1S/C15H15ClN6O3/c1-21-12-11(13(24)19-15(21)25)22(6-7-23)14(18-12)20-17-8-9-4-2-3-5-10(9)16/h2-5,8,23H,6-7H2,1H3,(H,18,20)(H,19,24,25)
InChIKeySJXPVNZHOWKHES-UHFFFAOYSA-N
MW362.78 g/mol
LogP0.51
Rot. Bonds5

About 8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione

8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione (PubChem CID 3554591) has the molecular formula C15H15ClN6O3 and a molecular weight of 362.78 g/mol. Its IUPAC name is 8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione
PubChem CID3554591
Molecular FormulaC15H15ClN6O3
Molecular Weight362.78 g/mol
Exact Mass362.09
IUPAC Name8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(NN=Cc1ccccc1Cl)n2CCO
InChIInChI=1S/C15H15ClN6O3/c1-21-12-11(13(24)19-15(21)25)22(6-7-23)14(18-12)20-17-8-9-4-2-3-5-10(9)16/h2-5,8,23H,6-7H2,1H3,(H,18,20)(H,19,24,25)
InChIKeySJXPVNZHOWKHES-UHFFFAOYSA-N
XLogP0.51
TPSA117.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.78
LogP ≤ 50.51
H-Bond Donors ≤ 53
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

8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione
CID 3275135
7-benzyl-8-[(2Z)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 25357959
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
8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-7-octylpurine-2,6-dione
CID 171138038
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
7-(2-hydroxyethyl)-8-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 135630648
8-(2-benzylidenehydrazinyl)-7-ethyl-3-methylpurine-2,6-dione
CID 5149414

Frequently Asked Questions

What is the IUPAC name of 8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione?
The IUPAC name of 8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione (CID 3554591) is 8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione?
The canonical SMILES for 8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(NN=Cc1ccccc1Cl)n2CCO.
What is the InChIKey of 8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione?
The InChIKey is SJXPVNZHOWKHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN6O3/c1-21-12-11(13(24)19-15(21)25)22(6-7-23)14(18-12)20-17-8-9-4-2-3-5-10(9)16/h2-5,8,23H,6-7H2,1H3,(H,18,20)(H,19,24,25).
What are the key properties of 8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione?
8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione has a molecular weight of 362.78 g/mol, XLogP of 0.51, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 3554591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).