8-[(2Z)-2-hexan-2-ylidenehydrazinyl]-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione

C21H28N6O3 — CID 6293536

IUPAC8-[(2Z)-2-hexan-2-ylidenehydrazinyl]-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione
SMILESCCCC/C(C)=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccc(OC)cc1
InChIInChI=1S/C21H28N6O3/c1-5-6-7-14(2)24-25-20-22-18-17(19(28)23-21(29)26(18)3)27(20)13-12-15-8-10-16(30-4)11-9-15/h8-11H,5-7,12-13H2,1-4H3,(H,22,25)(H,23,28,29)/b24-14-
InChIKeyDMUPJIJPFLDKNE-OYKKKHCWSA-N
MW412.49 g/mol
LogP2.65
Rot. Bonds9

About 8-[(2Z)-2-hexan-2-ylidenehydrazinyl]-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione

8-[(2Z)-2-hexan-2-ylidenehydrazinyl]-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione (PubChem CID 6293536) has the molecular formula C21H28N6O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is 8-[(2Z)-2-hexan-2-ylidenehydrazinyl]-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(2Z)-2-hexan-2-ylidenehydrazinyl]-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione
PubChem CID6293536
Molecular FormulaC21H28N6O3
Molecular Weight412.49 g/mol
Exact Mass412.22
IUPAC Name8-[(2Z)-2-hexan-2-ylidenehydrazinyl]-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione
SMILESCCCC/C(C)=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccc(OC)cc1
InChIInChI=1S/C21H28N6O3/c1-5-6-7-14(2)24-25-20-22-18-17(19(28)23-21(29)26(18)3)27(20)13-12-15-8-10-16(30-4)11-9-15/h8-11H,5-7,12-13H2,1-4H3,(H,22,25)(H,23,28,29)/b24-14-
InChIKeyDMUPJIJPFLDKNE-OYKKKHCWSA-N
XLogP2.65
TPSA106.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.65
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'}

Analyze 8-[(2Z)-2-hexan-2-ylidenehydrazinyl]-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione with MolForge

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Related Compounds

7-decyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 44724425
8-[(2E)-2-butan-2-ylidenehydrazinyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione
CID 5440226
8-[(2Z)-2-butan-2-ylidenehydrazinyl]-7-hexadecyl-3-methylpurine-2,6-dione
CID 6024992
8-(2-butan-2-ylidenehydrazinyl)-7-hexadecyl-3-methylpurine-2,6-dione
CID 4162072
7-heptyl-8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 44724431
8-[2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 3752330
7-butyl-8-[(2Z)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 136862659
7-benzyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 6149667
8-[2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methyl-7-nonylpurine-2,6-dione
CID 3103587
3-methyl-7-octyl-8-[2-(1-phenylbutylidene)hydrazinyl]purine-2,6-dione
CID 3107477
8-[(2Z)-2-[1-(4-chlorophenyl)ethylidene]hydrazinyl]-3-methyl-7-nonylpurine-2,6-dione
CID 6151412
8-[2-[1-(4-chlorophenyl)ethylidene]hydrazinyl]-3-methyl-7-nonylpurine-2,6-dione
CID 3107482

Frequently Asked Questions

What is the IUPAC name of 8-[(2Z)-2-hexan-2-ylidenehydrazinyl]-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione?
The IUPAC name of 8-[(2Z)-2-hexan-2-ylidenehydrazinyl]-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione (CID 6293536) is 8-[(2Z)-2-hexan-2-ylidenehydrazinyl]-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-[(2Z)-2-hexan-2-ylidenehydrazinyl]-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 8-[(2Z)-2-hexan-2-ylidenehydrazinyl]-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione is CCCC/C(C)=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccc(OC)cc1.
What is the InChIKey of 8-[(2Z)-2-hexan-2-ylidenehydrazinyl]-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione?
The InChIKey is DMUPJIJPFLDKNE-OYKKKHCWSA-N. The full InChI is InChI=1S/C21H28N6O3/c1-5-6-7-14(2)24-25-20-22-18-17(19(28)23-21(29)26(18)3)27(20)13-12-15-8-10-16(30-4)11-9-15/h8-11H,5-7,12-13H2,1-4H3,(H,22,25)(H,23,28,29)/b24-14-.
What are the key properties of 8-[(2Z)-2-hexan-2-ylidenehydrazinyl]-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione?
8-[(2Z)-2-hexan-2-ylidenehydrazinyl]-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione has a molecular weight of 412.49 g/mol, XLogP of 2.65, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2Z)-2-hexan-2-ylidenehydrazinyl]-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 6293536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).