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

C15H17N7O2 — CID 4525125

IUPAC8-[(3,4-dimethylanilino)diazenyl]-1,3-dimethyl-7H-purine-2,6-dione
SMILESCc1ccc(NN=Nc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1C
InChIInChI=1S/C15H17N7O2/c1-8-5-6-10(7-9(8)2)18-20-19-14-16-11-12(17-14)21(3)15(24)22(4)13(11)23/h5-7H,1-4H3,(H2,16,17,18,19)
InChIKeyOWYVINRYXXOABX-UHFFFAOYSA-N
MW327.35 g/mol
LogP1.69
Rot. Bonds3

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

8-[(3,4-dimethylanilino)diazenyl]-1,3-dimethyl-7H-purine-2,6-dione (PubChem CID 4525125) has the molecular formula C15H17N7O2 and a molecular weight of 327.35 g/mol. Its IUPAC name is 8-[(3,4-dimethylanilino)diazenyl]-1,3-dimethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[(3,4-dimethylanilino)diazenyl]-1,3-dimethyl-7H-purine-2,6-dione
PubChem CID4525125
Molecular FormulaC15H17N7O2
Molecular Weight327.35 g/mol
Exact Mass327.14
IUPAC Name8-[(3,4-dimethylanilino)diazenyl]-1,3-dimethyl-7H-purine-2,6-dione
SMILESCc1ccc(NN=Nc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1C
InChIInChI=1S/C15H17N7O2/c1-8-5-6-10(7-9(8)2)18-20-19-14-16-11-12(17-14)21(3)15(24)22(4)13(11)23/h5-7H,1-4H3,(H2,16,17,18,19)
InChIKeyOWYVINRYXXOABX-UHFFFAOYSA-N
XLogP1.69
TPSA109.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)iminoazanium
CID 137270785
1,3-dimethyl-8-(4-methyl-3-nitrosophenyl)-7H-purine-2,6-dione
CID 167483210
1,3-dimethyl-8-[(E)-(2-methylpiperidin-1-yl)diazenyl]-7H-purine-2,6-dione
CID 135408719
2-acetamido-3-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)diazenyl]sulfanylpropanoic acid
CID 3555222
8-(4-ethoxyanilino)-1,3-dimethyl-7H-purine-2,6-dione
CID 944831
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3,4-dimethylphenyl)acetamide
CID 775363
N-(3,4-dimethylphenyl)-3-(1,3,5,7-tetramethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)propanamide
CID 20864152
8-(4-hydroxy-3,5-dimethoxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione
CID 139621134
[(Z)-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methylideneamino]thiourea
CID 136746789
1,3-dimethyl-8-(pyrrol-1-ylamino)-7H-purine-2,6-dione
CID 79106354
2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 4066547
8-[2-(furan-2-yl)ethylamino]-1,3-dimethyl-7H-purine-2,6-dione
CID 61023544

Frequently Asked Questions

What is the IUPAC name of 8-[(3,4-dimethylanilino)diazenyl]-1,3-dimethyl-7H-purine-2,6-dione?
The IUPAC name of 8-[(3,4-dimethylanilino)diazenyl]-1,3-dimethyl-7H-purine-2,6-dione (CID 4525125) is 8-[(3,4-dimethylanilino)diazenyl]-1,3-dimethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[(3,4-dimethylanilino)diazenyl]-1,3-dimethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[(3,4-dimethylanilino)diazenyl]-1,3-dimethyl-7H-purine-2,6-dione is Cc1ccc(NN=Nc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1C.
What is the InChIKey of 8-[(3,4-dimethylanilino)diazenyl]-1,3-dimethyl-7H-purine-2,6-dione?
The InChIKey is OWYVINRYXXOABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N7O2/c1-8-5-6-10(7-9(8)2)18-20-19-14-16-11-12(17-14)21(3)15(24)22(4)13(11)23/h5-7H,1-4H3,(H2,16,17,18,19).
What are the key properties of 8-[(3,4-dimethylanilino)diazenyl]-1,3-dimethyl-7H-purine-2,6-dione?
8-[(3,4-dimethylanilino)diazenyl]-1,3-dimethyl-7H-purine-2,6-dione has a molecular weight of 327.35 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3,4-dimethylanilino)diazenyl]-1,3-dimethyl-7H-purine-2,6-dione is sourced from PubChem (CID 4525125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).