6-[2-(4-ethoxyanilino)ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione

C20H24N6O3 — CID 16824803

IUPAC6-[2-(4-ethoxyanilino)ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCCOc1ccc(NCCn2c(C)c(C)n3c4c(=O)[nH]c(=O)n(C)c4nc23)cc1
InChIInChI=1S/C20H24N6O3/c1-5-29-15-8-6-14(7-9-15)21-10-11-25-12(2)13(3)26-16-17(22-19(25)26)24(4)20(28)23-18(16)27/h6-9,21H,5,10-11H2,1-4H3,(H,23,27,28)
InChIKeyDFHGLSLSNFZFOK-UHFFFAOYSA-N
MW396.45 g/mol
LogP1.80
Rot. Bonds6

About 6-[2-(4-ethoxyanilino)ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione

6-[2-(4-ethoxyanilino)ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 16824803) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is 6-[2-(4-ethoxyanilino)ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-[2-(4-ethoxyanilino)ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
PubChem CID16824803
Molecular FormulaC20H24N6O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC Name6-[2-(4-ethoxyanilino)ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCCOc1ccc(NCCn2c(C)c(C)n3c4c(=O)[nH]c(=O)n(C)c4nc23)cc1
InChIInChI=1S/C20H24N6O3/c1-5-29-15-8-6-14(7-9-15)21-10-11-25-12(2)13(3)26-16-17(22-19(25)26)24(4)20(28)23-18(16)27/h6-9,21H,5,10-11H2,1-4H3,(H,23,27,28)
InChIKeyDFHGLSLSNFZFOK-UHFFFAOYSA-N
XLogP1.80
TPSA98.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

6-[2-(4-ethylanilino)ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 17495719
6-[3-(4-ethoxyanilino)propyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16805479
6-[2-(3,4-dimethoxyphenyl)ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 4886894
6-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 16626795
6-(4-hydroxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 18289612
8-(4-ethoxyanilino)-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpurine-2,6-dione
CID 23936805
8-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 4219093
8-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propan-2-ylpurine-2,6-dione
CID 25357647
6-[3-(3,4-dimethylanilino)propyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16805477
6-(2-hydroxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 4859535
6-(2,4-dimethylphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 6484896
8-[[(2R)-2-hydroxypropyl]amino]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione
CID 40692647

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-ethoxyanilino)ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-[2-(4-ethoxyanilino)ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione (CID 16824803) is 6-[2-(4-ethoxyanilino)ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-[2-(4-ethoxyanilino)ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-[2-(4-ethoxyanilino)ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione is CCOc1ccc(NCCn2c(C)c(C)n3c4c(=O)[nH]c(=O)n(C)c4nc23)cc1.
What is the InChIKey of 6-[2-(4-ethoxyanilino)ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is DFHGLSLSNFZFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3/c1-5-29-15-8-6-14(7-9-15)21-10-11-25-12(2)13(3)26-16-17(22-19(25)26)24(4)20(28)23-18(16)27/h6-9,21H,5,10-11H2,1-4H3,(H,23,27,28).
What are the key properties of 6-[2-(4-ethoxyanilino)ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione?
6-[2-(4-ethoxyanilino)ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 396.45 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-ethoxyanilino)ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 16824803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).