2-[(E)-[(9-benzylpurin-6-yl)hydrazinylidene]methyl]-6-methoxyphenol

C20H18N6O2 — CID 135498002

IUPAC2-[(E)-[(9-benzylpurin-6-yl)hydrazinylidene]methyl]-6-methoxyphenol
SMILESCOc1cccc(/C=N/Nc2ncnc3c2ncn3Cc2ccccc2)c1O
InChIInChI=1S/C20H18N6O2/c1-28-16-9-5-8-15(18(16)27)10-24-25-19-17-20(22-12-21-19)26(13-23-17)11-14-6-3-2-4-7-14/h2-10,12-13,27H,11H2,1H3,(H,21,22,25)/b24-10+
InChIKeyRMCMSUNNRIEBDG-YSURURNPSA-N
MW374.40 g/mol
LogP3.03
Rot. Bonds6

About 2-[(E)-[(9-benzylpurin-6-yl)hydrazinylidene]methyl]-6-methoxyphenol

2-[(E)-[(9-benzylpurin-6-yl)hydrazinylidene]methyl]-6-methoxyphenol (PubChem CID 135498002) has the molecular formula C20H18N6O2 and a molecular weight of 374.40 g/mol. Its IUPAC name is 2-[(E)-[(9-benzylpurin-6-yl)hydrazinylidene]methyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-[(E)-[(9-benzylpurin-6-yl)hydrazinylidene]methyl]-6-methoxyphenol
PubChem CID135498002
Molecular FormulaC20H18N6O2
Molecular Weight374.40 g/mol
Exact Mass374.15
IUPAC Name2-[(E)-[(9-benzylpurin-6-yl)hydrazinylidene]methyl]-6-methoxyphenol
SMILESCOc1cccc(/C=N/Nc2ncnc3c2ncn3Cc2ccccc2)c1O
InChIInChI=1S/C20H18N6O2/c1-28-16-9-5-8-15(18(16)27)10-24-25-19-17-20(22-12-21-19)26(13-23-17)11-14-6-3-2-4-7-14/h2-10,12-13,27H,11H2,1H3,(H,21,22,25)/b24-10+
InChIKeyRMCMSUNNRIEBDG-YSURURNPSA-N
XLogP3.03
TPSA97.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[(9-benzylpurin-6-yl)hydrazinylidene]methyl]-6-methoxyphenol?
The IUPAC name of 2-[(E)-[(9-benzylpurin-6-yl)hydrazinylidene]methyl]-6-methoxyphenol (CID 135498002) is 2-[(E)-[(9-benzylpurin-6-yl)hydrazinylidene]methyl]-6-methoxyphenol.
What is the SMILES notation for 2-[(E)-[(9-benzylpurin-6-yl)hydrazinylidene]methyl]-6-methoxyphenol?
The canonical SMILES for 2-[(E)-[(9-benzylpurin-6-yl)hydrazinylidene]methyl]-6-methoxyphenol is COc1cccc(/C=N/Nc2ncnc3c2ncn3Cc2ccccc2)c1O.
What is the InChIKey of 2-[(E)-[(9-benzylpurin-6-yl)hydrazinylidene]methyl]-6-methoxyphenol?
The InChIKey is RMCMSUNNRIEBDG-YSURURNPSA-N. The full InChI is InChI=1S/C20H18N6O2/c1-28-16-9-5-8-15(18(16)27)10-24-25-19-17-20(22-12-21-19)26(13-23-17)11-14-6-3-2-4-7-14/h2-10,12-13,27H,11H2,1H3,(H,21,22,25)/b24-10+.
What are the key properties of 2-[(E)-[(9-benzylpurin-6-yl)hydrazinylidene]methyl]-6-methoxyphenol?
2-[(E)-[(9-benzylpurin-6-yl)hydrazinylidene]methyl]-6-methoxyphenol has a molecular weight of 374.40 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[(9-benzylpurin-6-yl)hydrazinylidene]methyl]-6-methoxyphenol is sourced from PubChem (CID 135498002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).