6-[3-(4-ethoxyanilino)propyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione

C20H24N6O3 — CID 16805479

IUPAC6-[3-(4-ethoxyanilino)propyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCCOc1ccc(NCCCn2c(C)cn3c4c(=O)[nH]c(=O)n(C)c4nc23)cc1
InChIInChI=1S/C20H24N6O3/c1-4-29-15-8-6-14(7-9-15)21-10-5-11-25-13(2)12-26-16-17(22-19(25)26)24(3)20(28)23-18(16)27/h6-9,12,21H,4-5,10-11H2,1-3H3,(H,23,27,28)
InChIKeyOWNVRTIUYXESRH-UHFFFAOYSA-N
MW396.45 g/mol
LogP1.89
Rot. Bonds7

About 6-[3-(4-ethoxyanilino)propyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione

6-[3-(4-ethoxyanilino)propyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 16805479) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is 6-[3-(4-ethoxyanilino)propyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-[3-(4-ethoxyanilino)propyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
PubChem CID16805479
Molecular FormulaC20H24N6O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC Name6-[3-(4-ethoxyanilino)propyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCCOc1ccc(NCCCn2c(C)cn3c4c(=O)[nH]c(=O)n(C)c4nc23)cc1
InChIInChI=1S/C20H24N6O3/c1-4-29-15-8-6-14(7-9-15)21-10-5-11-25-13(2)12-26-16-17(22-19(25)26)24(3)20(28)23-18(16)27/h6-9,12,21H,4-5,10-11H2,1-3H3,(H,23,27,28)
InChIKeyOWNVRTIUYXESRH-UHFFFAOYSA-N
XLogP1.89
TPSA98.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-[3-(3,4-dimethylanilino)propyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16805477
4,7-dimethyl-6-[3-(3-methylanilino)propyl]purino[7,8-a]imidazole-1,3-dione
CID 41334240
6-[2-(4-ethoxyanilino)ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 16824803
6-[2-(4-ethylpiperazin-1-yl)ethyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16812228
2,4,7-trimethyl-6-[2-(4-methylanilino)ethyl]purino[7,8-a]imidazole-1,3-dione
CID 17497963
4,7-dimethyl-6-[3-[(3S)-3-methylpiperidin-1-yl]propyl]purino[7,8-a]imidazole-1,3-dione
CID 41334235
6-[2-(4-ethylanilino)ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 17495719
6-[2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]ethyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 30647746
6-hexyl-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 91901187
4,7-dimethyl-6-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione
CID 4886803
8-(3-ethoxypropylamino)-3-methyl-7-pentylpurine-2,6-dione
CID 3392963
8-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 4219093

Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-ethoxyanilino)propyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-[3-(4-ethoxyanilino)propyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione (CID 16805479) is 6-[3-(4-ethoxyanilino)propyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-[3-(4-ethoxyanilino)propyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-[3-(4-ethoxyanilino)propyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione is CCOc1ccc(NCCCn2c(C)cn3c4c(=O)[nH]c(=O)n(C)c4nc23)cc1.
What is the InChIKey of 6-[3-(4-ethoxyanilino)propyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is OWNVRTIUYXESRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3/c1-4-29-15-8-6-14(7-9-15)21-10-5-11-25-13(2)12-26-16-17(22-19(25)26)24(3)20(28)23-18(16)27/h6-9,12,21H,4-5,10-11H2,1-3H3,(H,23,27,28).
What are the key properties of 6-[3-(4-ethoxyanilino)propyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
6-[3-(4-ethoxyanilino)propyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 396.45 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-ethoxyanilino)propyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 16805479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).