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

C22H22N6O4 — CID 5066688

IUPAC8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione
SMILESCOc1ccc(C=NNc2nc3c(c(=O)[nH]c(=O)n3C)n2CCOc2ccccc2)cc1
InChIInChI=1S/C22H22N6O4/c1-27-19-18(20(29)25-22(27)30)28(12-13-32-17-6-4-3-5-7-17)21(24-19)26-23-14-15-8-10-16(31-2)11-9-15/h3-11,14H,12-13H2,1-2H3,(H,24,26)(H,25,29,30)
InChIKeyJUHYQYURUVGCBN-UHFFFAOYSA-N
MW434.46 g/mol
LogP1.96
Rot. Bonds8

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

8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione (PubChem CID 5066688) has the molecular formula C22H22N6O4 and a molecular weight of 434.46 g/mol. Its IUPAC name is 8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione
PubChem CID5066688
Molecular FormulaC22H22N6O4
Molecular Weight434.46 g/mol
Exact Mass434.17
IUPAC Name8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione
SMILESCOc1ccc(C=NNc2nc3c(c(=O)[nH]c(=O)n3C)n2CCOc2ccccc2)cc1
InChIInChI=1S/C22H22N6O4/c1-27-19-18(20(29)25-22(27)30)28(12-13-32-17-6-4-3-5-7-17)21(24-19)26-23-14-15-8-10-16(31-2)11-9-15/h3-11,14H,12-13H2,1-2H3,(H,24,26)(H,25,29,30)
InChIKeyJUHYQYURUVGCBN-UHFFFAOYSA-N
XLogP1.96
TPSA115.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(3-phenoxypropyl)purine-2,6-dione
CID 91901277
7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 92969952
7-heptyl-8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 44724431
3-methyl-8-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-7-(2-phenoxyethyl)purine-2,6-dione
CID 3779712
8-(2-benzylidenehydrazinyl)-7-ethyl-3-methylpurine-2,6-dione
CID 5149414
8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 171133687
7-[(3-chlorophenyl)methyl]-8-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 25352620
8-(2-benzylidenehydrazinyl)-3-methyl-7-pentylpurine-2,6-dione
CID 3097628
8-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 4219093
8-(2-benzylidenehydrazinyl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 3811766
7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methyl-8-[(2Z)-2-(pyridin-4-ylmethylidene)hydrazinyl]purine-2,6-dione
CID 40964880
7-benzyl-8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 3370192

Frequently Asked Questions

What is the IUPAC name of 8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione?
The IUPAC name of 8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione (CID 5066688) is 8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione.
What is the SMILES notation for 8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione?
The canonical SMILES for 8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione is COc1ccc(C=NNc2nc3c(c(=O)[nH]c(=O)n3C)n2CCOc2ccccc2)cc1.
What is the InChIKey of 8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione?
The InChIKey is JUHYQYURUVGCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O4/c1-27-19-18(20(29)25-22(27)30)28(12-13-32-17-6-4-3-5-7-17)21(24-19)26-23-14-15-8-10-16(31-2)11-9-15/h3-11,14H,12-13H2,1-2H3,(H,24,26)(H,25,29,30).
What are the key properties of 8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione?
8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione has a molecular weight of 434.46 g/mol, XLogP of 1.96, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione is sourced from PubChem (CID 5066688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).