7-(2-methoxyethyl)-1,3-dimethyl-8-[(2E)-2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]-5H-purin-7-ium-2,6-dione

C24H27N6O4+ — CID 156589644

IUPAC7-(2-methoxyethyl)-1,3-dimethyl-8-[(2E)-2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]-5H-purin-7-ium-2,6-dione
SMILESCOCC[N+]1=C(N/N=C/c2ccc(OCc3ccccc3)cc2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C24H26N6O4/c1-28-21-20(22(31)29(2)24(28)32)30(13-14-33-3)23(26-21)27-25-15-17-9-11-19(12-10-17)34-16-18-7-5-4-6-8-18/h4-12,15,20H,13-14,16H2,1-3H3/p+1/b25-15+
InChIKeyOHHLHXIZRCJAQL-MFKUBSTISA-O
MW463.52 g/mol
LogP1.51
Rot. Bonds8

About 7-(2-methoxyethyl)-1,3-dimethyl-8-[(2E)-2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]-5H-purin-7-ium-2,6-dione

7-(2-methoxyethyl)-1,3-dimethyl-8-[(2E)-2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]-5H-purin-7-ium-2,6-dione (PubChem CID 156589644) has the molecular formula C24H27N6O4+ and a molecular weight of 463.52 g/mol. Its IUPAC name is 7-(2-methoxyethyl)-1,3-dimethyl-8-[(2E)-2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-(2-methoxyethyl)-1,3-dimethyl-8-[(2E)-2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]-5H-purin-7-ium-2,6-dione
PubChem CID156589644
Molecular FormulaC24H27N6O4+
Molecular Weight463.52 g/mol
Exact Mass463.21
IUPAC Name7-(2-methoxyethyl)-1,3-dimethyl-8-[(2E)-2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]-5H-purin-7-ium-2,6-dione
SMILESCOCC[N+]1=C(N/N=C/c2ccc(OCc3ccccc3)cc2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C24H26N6O4/c1-28-21-20(22(31)29(2)24(28)32)30(13-14-33-3)23(26-21)27-25-15-17-9-11-19(12-10-17)34-16-18-7-5-4-6-8-18/h4-12,15,20H,13-14,16H2,1-3H3/p+1/b25-15+
InChIKeyOHHLHXIZRCJAQL-MFKUBSTISA-O
XLogP1.51
TPSA98.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 7-(2-methoxyethyl)-1,3-dimethyl-8-[(2E)-2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]-5H-purin-7-ium-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione
CID 156589696
1,3-dimethyl-7-[(2-methylphenyl)methyl]-8-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-5H-purin-7-ium-2,6-dione
CID 156590091
1,3-dimethyl-7-(2-phenylethyl)-8-[(2E)-2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]-4,5-dihydropurine-2,6-dione
CID 45043449
8-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione
CID 156590038
8-[(2E)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1-ethyl-3,7-dimethyl-5H-purin-7-ium-2,6-dione
CID 167997844
7-benzyl-8-(3-ethoxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78304901
N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]formamide
CID 6901375
N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 92658826
1,3-dimethyl-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2261786
4-methoxy-N-[(4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 584913
2-methyl-N-[(4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 916420
(5E)-3-(2-methoxyethyl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126154589

Frequently Asked Questions

What is the IUPAC name of 7-(2-methoxyethyl)-1,3-dimethyl-8-[(2E)-2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]-5H-purin-7-ium-2,6-dione?
The IUPAC name of 7-(2-methoxyethyl)-1,3-dimethyl-8-[(2E)-2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]-5H-purin-7-ium-2,6-dione (CID 156589644) is 7-(2-methoxyethyl)-1,3-dimethyl-8-[(2E)-2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-(2-methoxyethyl)-1,3-dimethyl-8-[(2E)-2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-(2-methoxyethyl)-1,3-dimethyl-8-[(2E)-2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]-5H-purin-7-ium-2,6-dione is COCC[N+]1=C(N/N=C/c2ccc(OCc3ccccc3)cc2)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 7-(2-methoxyethyl)-1,3-dimethyl-8-[(2E)-2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]-5H-purin-7-ium-2,6-dione?
The InChIKey is OHHLHXIZRCJAQL-MFKUBSTISA-O. The full InChI is InChI=1S/C24H26N6O4/c1-28-21-20(22(31)29(2)24(28)32)30(13-14-33-3)23(26-21)27-25-15-17-9-11-19(12-10-17)34-16-18-7-5-4-6-8-18/h4-12,15,20H,13-14,16H2,1-3H3/p+1/b25-15+.
What are the key properties of 7-(2-methoxyethyl)-1,3-dimethyl-8-[(2E)-2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]-5H-purin-7-ium-2,6-dione?
7-(2-methoxyethyl)-1,3-dimethyl-8-[(2E)-2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]-5H-purin-7-ium-2,6-dione has a molecular weight of 463.52 g/mol, XLogP of 1.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methoxyethyl)-1,3-dimethyl-8-[(2E)-2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 156589644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).