7-benzyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione

C22H22N6O3 — CID 6149667

IUPAC7-benzyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
SMILESCOc1ccc(/C(C)=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2)cc1
InChIInChI=1S/C22H22N6O3/c1-14(16-9-11-17(31-3)12-10-16)25-26-21-23-19-18(20(29)24-22(30)27(19)2)28(21)13-15-7-5-4-6-8-15/h4-12H,13H2,1-3H3,(H,23,26)(H,24,29,30)/b25-14+
InChIKeyVUJJURSPRUHKAV-AFUMVMLFSA-N
MW418.46 g/mol
LogP2.32
Rot. Bonds6

About 7-benzyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione

7-benzyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione (PubChem CID 6149667) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is 7-benzyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
PubChem CID6149667
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name7-benzyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
SMILESCOc1ccc(/C(C)=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2)cc1
InChIInChI=1S/C22H22N6O3/c1-14(16-9-11-17(31-3)12-10-16)25-26-21-23-19-18(20(29)24-22(30)27(19)2)28(21)13-15-7-5-4-6-8-15/h4-12H,13H2,1-3H3,(H,23,26)(H,24,29,30)/b25-14+
InChIKeyVUJJURSPRUHKAV-AFUMVMLFSA-N
XLogP2.32
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 ≤ 52.32
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-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 3752330
7-decyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 44724425
8-[2-[1-(4-chlorophenyl)ethylidene]hydrazinyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione
CID 3113060
7-[(4-fluorophenyl)methyl]-8-[2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 3500292
7-[(3-bromophenyl)methyl]-8-[2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 3834288
3-methyl-7-[(4-methylphenyl)methyl]-8-[2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]purine-2,6-dione
CID 1420962
8-[2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-7-(2-methoxyethyl)-3-methylpurine-2,6-dione
CID 3123520
7-[(4-chlorophenyl)methyl]-8-[(2Z)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 136889987
7-[(4-fluorophenyl)methyl]-8-[(2Z)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 136749505
7-[(3-chlorophenyl)methyl]-8-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 25352620
7-[3-(4-bromophenoxy)-2-hydroxypropyl]-3-methyl-8-[2-(1-phenylethylidene)hydrazinyl]purine-2,6-dione
CID 3848158
8-[(2Z)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-3-methyl-7-prop-2-enylpurine-2,6-dione
CID 135470935

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione?
The IUPAC name of 7-benzyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione (CID 6149667) is 7-benzyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-benzyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 7-benzyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione is COc1ccc(/C(C)=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2)cc1.
What is the InChIKey of 7-benzyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione?
The InChIKey is VUJJURSPRUHKAV-AFUMVMLFSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-14(16-9-11-17(31-3)12-10-16)25-26-21-23-19-18(20(29)24-22(30)27(19)2)28(21)13-15-7-5-4-6-8-15/h4-12H,13H2,1-3H3,(H,23,26)(H,24,29,30)/b25-14+.
What are the key properties of 7-benzyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione?
7-benzyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione has a molecular weight of 418.46 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 6149667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).