7-[(3-chlorophenyl)methyl]-8-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione

C21H19ClN6O3 — CID 25352620

IUPAC7-[(3-chlorophenyl)methyl]-8-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
SMILESCOc1ccc(/C=N\Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C21H19ClN6O3/c1-27-18-17(19(29)25-21(27)30)28(12-14-4-3-5-15(22)10-14)20(24-18)26-23-11-13-6-8-16(31-2)9-7-13/h3-11H,12H2,1-2H3,(H,24,26)(H,25,29,30)/b23-11-
InChIKeyQOULNQHQJPKDJC-KSEXSDGBSA-N
MW438.88 g/mol
LogP2.58
Rot. Bonds6

About 7-[(3-chlorophenyl)methyl]-8-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione

7-[(3-chlorophenyl)methyl]-8-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione (PubChem CID 25352620) has the molecular formula C21H19ClN6O3 and a molecular weight of 438.88 g/mol. Its IUPAC name is 7-[(3-chlorophenyl)methyl]-8-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(3-chlorophenyl)methyl]-8-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
PubChem CID25352620
Molecular FormulaC21H19ClN6O3
Molecular Weight438.88 g/mol
Exact Mass438.12
IUPAC Name7-[(3-chlorophenyl)methyl]-8-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
SMILESCOc1ccc(/C=N\Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C21H19ClN6O3/c1-27-18-17(19(29)25-21(27)30)28(12-14-4-3-5-15(22)10-14)20(24-18)26-23-11-13-6-8-16(31-2)9-7-13/h3-11H,12H2,1-2H3,(H,24,26)(H,25,29,30)/b23-11-
InChIKeyQOULNQHQJPKDJC-KSEXSDGBSA-N
XLogP2.58
TPSA106.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.88
LogP ≤ 52.58
H-Bond Donors ≤ 52
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-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 171133687
8-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 44967615
7-benzyl-8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 3370192
8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione
CID 5066688
7-heptyl-8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 44724431
8-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 135580283
7-benzyl-8-[(2Z)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 25357959
8-(2-benzylidenehydrazinyl)-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 171133682
7-benzyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 6149667
7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 92969952
8-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(3-phenoxypropyl)purine-2,6-dione
CID 91901277
7-[(4-chlorophenyl)methyl]-8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 3829433

Frequently Asked Questions

What is the IUPAC name of 7-[(3-chlorophenyl)methyl]-8-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione?
The IUPAC name of 7-[(3-chlorophenyl)methyl]-8-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione (CID 25352620) is 7-[(3-chlorophenyl)methyl]-8-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[(3-chlorophenyl)methyl]-8-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[(3-chlorophenyl)methyl]-8-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione is COc1ccc(/C=N\Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc(Cl)c2)cc1.
What is the InChIKey of 7-[(3-chlorophenyl)methyl]-8-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione?
The InChIKey is QOULNQHQJPKDJC-KSEXSDGBSA-N. The full InChI is InChI=1S/C21H19ClN6O3/c1-27-18-17(19(29)25-21(27)30)28(12-14-4-3-5-15(22)10-14)20(24-18)26-23-11-13-6-8-16(31-2)9-7-13/h3-11H,12H2,1-2H3,(H,24,26)(H,25,29,30)/b23-11-.
What are the key properties of 7-[(3-chlorophenyl)methyl]-8-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione?
7-[(3-chlorophenyl)methyl]-8-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione has a molecular weight of 438.88 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-chlorophenyl)methyl]-8-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 25352620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).