8-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propan-2-ylpurine-2,6-dione

C18H22N6O3 — CID 25357647

IUPAC8-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propan-2-ylpurine-2,6-dione
SMILESCCOc1ccc(/C=N\Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C(C)C)cc1
InChIInChI=1S/C18H22N6O3/c1-5-27-13-8-6-12(7-9-13)10-19-22-17-20-15-14(24(17)11(2)3)16(25)21-18(26)23(15)4/h6-11H,5H2,1-4H3,(H,20,22)(H,21,25,26)/b19-10-
InChIKeyJDJLBGUOAVBKSH-GRSHGNNSSA-N
MW370.41 g/mol
LogP1.85
Rot. Bonds6

About 8-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propan-2-ylpurine-2,6-dione

8-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propan-2-ylpurine-2,6-dione (PubChem CID 25357647) has the molecular formula C18H22N6O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is 8-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propan-2-ylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propan-2-ylpurine-2,6-dione
PubChem CID25357647
Molecular FormulaC18H22N6O3
Molecular Weight370.41 g/mol
Exact Mass370.18
IUPAC Name8-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propan-2-ylpurine-2,6-dione
SMILESCCOc1ccc(/C=N\Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C(C)C)cc1
InChIInChI=1S/C18H22N6O3/c1-5-27-13-8-6-12(7-9-13)10-19-22-17-20-15-14(24(17)11(2)3)16(25)21-18(26)23(15)4/h6-11H,5H2,1-4H3,(H,20,22)(H,21,25,26)/b19-10-
InChIKeyJDJLBGUOAVBKSH-GRSHGNNSSA-N
XLogP1.85
TPSA106.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.85
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-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 4219093
8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione
CID 5066688
7-heptyl-8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 44724431
3-methyl-8-[2-[(4-methylphenyl)methylidene]hydrazinyl]-7-propylpurine-2,6-dione
CID 3792261
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-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-7-propylpurine-2,6-dione
CID 18206259
1-benzyl-8-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione
CID 5163302
8-(2-benzylidenehydrazinyl)-3-methyl-7-pentylpurine-2,6-dione
CID 3097628
7-[(4-chlorophenyl)methyl]-8-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 171133723
7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methyl-8-[(2Z)-2-(pyridin-4-ylmethylidene)hydrazinyl]purine-2,6-dione
CID 40964880
8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 171133687

Frequently Asked Questions

What is the IUPAC name of 8-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propan-2-ylpurine-2,6-dione?
The IUPAC name of 8-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propan-2-ylpurine-2,6-dione (CID 25357647) is 8-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propan-2-ylpurine-2,6-dione.
What is the SMILES notation for 8-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propan-2-ylpurine-2,6-dione?
The canonical SMILES for 8-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propan-2-ylpurine-2,6-dione is CCOc1ccc(/C=N\Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C(C)C)cc1.
What is the InChIKey of 8-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propan-2-ylpurine-2,6-dione?
The InChIKey is JDJLBGUOAVBKSH-GRSHGNNSSA-N. The full InChI is InChI=1S/C18H22N6O3/c1-5-27-13-8-6-12(7-9-13)10-19-22-17-20-15-14(24(17)11(2)3)16(25)21-18(26)23(15)4/h6-11H,5H2,1-4H3,(H,20,22)(H,21,25,26)/b19-10-.
What are the key properties of 8-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propan-2-ylpurine-2,6-dione?
8-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propan-2-ylpurine-2,6-dione has a molecular weight of 370.41 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propan-2-ylpurine-2,6-dione is sourced from PubChem (CID 25357647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).