8-[(E)-hydrazinylidenemethyl]-4,6-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione

C16H15N7O2 — CID 13238127

IUPAC8-[(E)-hydrazinylidenemethyl]-4,6-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
SMILESCn1c(-c2ccccc2)c(/C=N/N)n2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIInChI=1S/C16H15N7O2/c1-21-11(9-6-4-3-5-7-9)10(8-18-17)23-12-13(19-15(21)23)22(2)16(25)20-14(12)24/h3-8H,17H2,1-2H3,(H,20,24,25)/b18-8+
InChIKeyFVSAAZOWLDXHCB-QGMBQPNBSA-N
MW337.34 g/mol
LogP0.17
Rot. Bonds2

About 8-[(E)-hydrazinylidenemethyl]-4,6-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione

8-[(E)-hydrazinylidenemethyl]-4,6-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 13238127) has the molecular formula C16H15N7O2 and a molecular weight of 337.34 g/mol. Its IUPAC name is 8-[(E)-hydrazinylidenemethyl]-4,6-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name8-[(E)-hydrazinylidenemethyl]-4,6-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
PubChem CID13238127
Molecular FormulaC16H15N7O2
Molecular Weight337.34 g/mol
Exact Mass337.13
IUPAC Name8-[(E)-hydrazinylidenemethyl]-4,6-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
SMILESCn1c(-c2ccccc2)c(/C=N/N)n2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIInChI=1S/C16H15N7O2/c1-21-11(9-6-4-3-5-7-9)10(8-18-17)23-12-13(19-15(21)23)22(2)16(25)20-14(12)24/h3-8H,17H2,1-2H3,(H,20,24,25)/b18-8+
InChIKeyFVSAAZOWLDXHCB-QGMBQPNBSA-N
XLogP0.17
TPSA115.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4,6-dimethyl-8-[(E)-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]methyl]-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 13238132
8-[[[2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinylidene]methyl]-4,6-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 154734890
6-(2-hydroxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 4859535
6-hexyl-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 91901187
6-(2-aminophenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 4891461
6-(4-hydroxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 18289612
6-[2-(diethylamino)ethyl]-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 4970666
6-(3-chlorophenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 4894417
3-[8-[(E)-hydrazinylidenemethyl]-3-methyl-2,6-dioxopurin-7-yl]propanenitrile
CID 43840223
8-anilino-3,7-dimethylpurine-2,6-dione;hydrochloride
CID 166190002
8-(2-benzylidenehydrazinyl)-7-ethyl-3-methylpurine-2,6-dione
CID 5149414
8-amino-3-methyl-7-(3-phenylprop-2-enyl)purine-2,6-dione
CID 71946934

Frequently Asked Questions

What is the IUPAC name of 8-[(E)-hydrazinylidenemethyl]-4,6-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 8-[(E)-hydrazinylidenemethyl]-4,6-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione (CID 13238127) is 8-[(E)-hydrazinylidenemethyl]-4,6-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 8-[(E)-hydrazinylidenemethyl]-4,6-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 8-[(E)-hydrazinylidenemethyl]-4,6-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione is Cn1c(-c2ccccc2)c(/C=N/N)n2c3c(=O)[nH]c(=O)n(C)c3nc12.
What is the InChIKey of 8-[(E)-hydrazinylidenemethyl]-4,6-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is FVSAAZOWLDXHCB-QGMBQPNBSA-N. The full InChI is InChI=1S/C16H15N7O2/c1-21-11(9-6-4-3-5-7-9)10(8-18-17)23-12-13(19-15(21)23)22(2)16(25)20-14(12)24/h3-8H,17H2,1-2H3,(H,20,24,25)/b18-8+.
What are the key properties of 8-[(E)-hydrazinylidenemethyl]-4,6-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
8-[(E)-hydrazinylidenemethyl]-4,6-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 337.34 g/mol, XLogP of 0.17, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-hydrazinylidenemethyl]-4,6-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 13238127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).