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

C23H24N6O4 — CID 91901277

IUPAC8-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(3-phenoxypropyl)purine-2,6-dione
SMILESCOc1cccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2CCCOc2ccccc2)c1
InChIInChI=1S/C23H24N6O4/c1-28-20-19(21(30)26-23(28)31)29(12-7-13-33-17-9-4-3-5-10-17)22(25-20)27-24-15-16-8-6-11-18(14-16)32-2/h3-6,8-11,14-15H,7,12-13H2,1-2H3,(H,25,27)(H,26,30,31)/b24-15+
InChIKeyMUILLYYFLFGREZ-BUVRLJJBSA-N
MW448.48 g/mol
LogP2.35
Rot. Bonds9

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

8-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(3-phenoxypropyl)purine-2,6-dione (PubChem CID 91901277) has the molecular formula C23H24N6O4 and a molecular weight of 448.48 g/mol. Its IUPAC name is 8-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(3-phenoxypropyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(3-phenoxypropyl)purine-2,6-dione
PubChem CID91901277
Molecular FormulaC23H24N6O4
Molecular Weight448.48 g/mol
Exact Mass448.19
IUPAC Name8-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(3-phenoxypropyl)purine-2,6-dione
SMILESCOc1cccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2CCCOc2ccccc2)c1
InChIInChI=1S/C23H24N6O4/c1-28-20-19(21(30)26-23(28)31)29(12-7-13-33-17-9-4-3-5-10-17)22(25-20)27-24-15-16-8-6-11-18(14-16)32-2/h3-6,8-11,14-15H,7,12-13H2,1-2H3,(H,25,27)(H,26,30,31)/b24-15+
InChIKeyMUILLYYFLFGREZ-BUVRLJJBSA-N
XLogP2.35
TPSA115.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-phenoxyethyl)purine-2,6-dione
CID 5066688
3-methyl-8-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-7-(2-phenoxyethyl)purine-2,6-dione
CID 3779712
8-(2-benzylidenehydrazinyl)-3-methyl-7-pentylpurine-2,6-dione
CID 3097628
8-(2-benzylidenehydrazinyl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 3811766
7-heptyl-8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 44724431
7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 92969952
8-(2-benzylidenehydrazinyl)-7-ethyl-3-methylpurine-2,6-dione
CID 5149414
8-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propylpurine-2,6-dione
CID 4978924
7-ethyl-8-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 5054210
7-butyl-3-methyl-8-[2-[(3-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione
CID 3102119
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

Frequently Asked Questions

What is the IUPAC name of 8-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(3-phenoxypropyl)purine-2,6-dione?
The IUPAC name of 8-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(3-phenoxypropyl)purine-2,6-dione (CID 91901277) is 8-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(3-phenoxypropyl)purine-2,6-dione.
What is the SMILES notation for 8-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(3-phenoxypropyl)purine-2,6-dione?
The canonical SMILES for 8-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(3-phenoxypropyl)purine-2,6-dione is COc1cccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2CCCOc2ccccc2)c1.
What is the InChIKey of 8-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(3-phenoxypropyl)purine-2,6-dione?
The InChIKey is MUILLYYFLFGREZ-BUVRLJJBSA-N. The full InChI is InChI=1S/C23H24N6O4/c1-28-20-19(21(30)26-23(28)31)29(12-7-13-33-17-9-4-3-5-10-17)22(25-20)27-24-15-16-8-6-11-18(14-16)32-2/h3-6,8-11,14-15H,7,12-13H2,1-2H3,(H,25,27)(H,26,30,31)/b24-15+.
What are the key properties of 8-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(3-phenoxypropyl)purine-2,6-dione?
8-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(3-phenoxypropyl)purine-2,6-dione has a molecular weight of 448.48 g/mol, XLogP of 2.35, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(3-phenoxypropyl)purine-2,6-dione is sourced from PubChem (CID 91901277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).