8-[(4-methoxyanilino)diazenyl]-1,3-dimethyl-7H-purine-2,6-dione

C14H15N7O3 — CID 3769237

IUPAC8-[(4-methoxyanilino)diazenyl]-1,3-dimethyl-7H-purine-2,6-dione
SMILESCOc1ccc(NN=Nc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C14H15N7O3/c1-20-11-10(12(22)21(2)14(20)23)15-13(16-11)18-19-17-8-4-6-9(24-3)7-5-8/h4-7H,1-3H3,(H2,15,16,17,18)
InChIKeyBQFUAZVTTGKRQY-UHFFFAOYSA-N
MW329.32 g/mol
LogP1.08
Rot. Bonds4

About 8-[(4-methoxyanilino)diazenyl]-1,3-dimethyl-7H-purine-2,6-dione

8-[(4-methoxyanilino)diazenyl]-1,3-dimethyl-7H-purine-2,6-dione (PubChem CID 3769237) has the molecular formula C14H15N7O3 and a molecular weight of 329.32 g/mol. Its IUPAC name is 8-[(4-methoxyanilino)diazenyl]-1,3-dimethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[(4-methoxyanilino)diazenyl]-1,3-dimethyl-7H-purine-2,6-dione
PubChem CID3769237
Molecular FormulaC14H15N7O3
Molecular Weight329.32 g/mol
Exact Mass329.12
IUPAC Name8-[(4-methoxyanilino)diazenyl]-1,3-dimethyl-7H-purine-2,6-dione
SMILESCOc1ccc(NN=Nc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C14H15N7O3/c1-20-11-10(12(22)21(2)14(20)23)15-13(16-11)18-19-17-8-4-6-9(24-3)7-5-8/h4-7H,1-3H3,(H2,15,16,17,18)
InChIKeyBQFUAZVTTGKRQY-UHFFFAOYSA-N
XLogP1.08
TPSA118.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-(2-Methoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione
CID 663594
7-(2-Ethoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione
CID 664997
8-[(4-Methoxyphenyl)amino]-3-methyl-1,3,7-trihydropurine-2,6-dione
CID 677347
8-[4-(4-Methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione
CID 1091990
7-[2-hydroxy-3-(4-methoxyanilino)propyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 2818416
8-[[4-(4-Methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione
CID 3164093
1-[5-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-1-methyl-1H-pyrazol-3-yl]-3-(4-methoxy-phenyl)-urea
CID 135522364
2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-5-methylpyrazol-1-yl]-N-(4-methoxyphenyl)acetamide
CID 135874420
1-Benzyl-3-(4-methoxyphenyl)-3,7-dihydro-1H-purine-2,6-dione
CID 631549
8-((4-(4-methoxyphenyl)piperazin-1-yl)methyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
CID 1089305
1,3-Dimethyl-8-(phenoxymethyl)-3,7-dihydro-1h-purine-2,6-dione
CID 225181
7-(2-methoxyethyl)-8-(4-(4-methoxyphenyl)piperazin-1-yl)-3-methyl-1H-purine-2,6(3H,7H)-dione
CID 647141

Frequently Asked Questions

What is the IUPAC name of 8-[(4-methoxyanilino)diazenyl]-1,3-dimethyl-7H-purine-2,6-dione?
The IUPAC name of 8-[(4-methoxyanilino)diazenyl]-1,3-dimethyl-7H-purine-2,6-dione (CID 3769237) is 8-[(4-methoxyanilino)diazenyl]-1,3-dimethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[(4-methoxyanilino)diazenyl]-1,3-dimethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[(4-methoxyanilino)diazenyl]-1,3-dimethyl-7H-purine-2,6-dione is COc1ccc(NN=Nc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 8-[(4-methoxyanilino)diazenyl]-1,3-dimethyl-7H-purine-2,6-dione?
The InChIKey is BQFUAZVTTGKRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N7O3/c1-20-11-10(12(22)21(2)14(20)23)15-13(16-11)18-19-17-8-4-6-9(24-3)7-5-8/h4-7H,1-3H3,(H2,15,16,17,18).
What are the key properties of 8-[(4-methoxyanilino)diazenyl]-1,3-dimethyl-7H-purine-2,6-dione?
8-[(4-methoxyanilino)diazenyl]-1,3-dimethyl-7H-purine-2,6-dione has a molecular weight of 329.32 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-methoxyanilino)diazenyl]-1,3-dimethyl-7H-purine-2,6-dione is sourced from PubChem (CID 3769237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).