8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione

C22H22N6O3 — CID 171133687

IUPAC8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
SMILESCOc1ccc(C=NNc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc(C)c2)cc1
InChIInChI=1S/C22H22N6O3/c1-14-5-4-6-16(11-14)13-28-18-19(27(2)22(30)25-20(18)29)24-21(28)26-23-12-15-7-9-17(31-3)10-8-15/h4-12H,13H2,1-3H3,(H,24,26)(H,25,29,30)
InChIKeyMFARFSXWCYGPPU-UHFFFAOYSA-N
MW418.46 g/mol
LogP2.23
Rot. Bonds6

About 8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione

8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione (PubChem CID 171133687) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is 8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
PubChem CID171133687
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
SMILESCOc1ccc(C=NNc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc(C)c2)cc1
InChIInChI=1S/C22H22N6O3/c1-14-5-4-6-16(11-14)13-28-18-19(27(2)22(30)25-20(18)29)24-21(28)26-23-12-15-7-9-17(31-3)10-8-15/h4-12H,13H2,1-3H3,(H,24,26)(H,25,29,30)
InChIKeyMFARFSXWCYGPPU-UHFFFAOYSA-N
XLogP2.23
TPSA106.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 52.23
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

7-[(3-chlorophenyl)methyl]-8-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 25352620
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
8-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 135580283
7-heptyl-8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 44724431
3-methyl-8-[2-[(4-methylphenyl)methylidene]hydrazinyl]-7-propylpurine-2,6-dione
CID 3792261
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
8-(2-benzylidenehydrazinyl)-7-ethyl-3-methylpurine-2,6-dione
CID 5149414
8-(2-benzylidenehydrazinyl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 3811766
7-benzyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 6149667

Frequently Asked Questions

What is the IUPAC name of 8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?
The IUPAC name of 8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione (CID 171133687) is 8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?
The canonical SMILES for 8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione is COc1ccc(C=NNc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc(C)c2)cc1.
What is the InChIKey of 8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?
The InChIKey is MFARFSXWCYGPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-14-5-4-6-16(11-14)13-28-18-19(27(2)22(30)25-20(18)29)24-21(28)26-23-12-15-7-9-17(31-3)10-8-15/h4-12H,13H2,1-3H3,(H,24,26)(H,25,29,30).
What are the key properties of 8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?
8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione has a molecular weight of 418.46 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 171133687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).