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

C20H24N6O2 — CID 16805477

IUPAC6-[3-(3,4-dimethylanilino)propyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCc1ccc(NCCCn2c(C)cn3c4c(=O)[nH]c(=O)n(C)c4nc23)cc1C
InChIInChI=1S/C20H24N6O2/c1-12-6-7-15(10-13(12)2)21-8-5-9-25-14(3)11-26-16-17(22-19(25)26)24(4)20(28)23-18(16)27/h6-7,10-11,21H,5,8-9H2,1-4H3,(H,23,27,28)
InChIKeyZPUCZPZFVCZDMI-UHFFFAOYSA-N
MW380.45 g/mol
LogP2.10
Rot. Bonds5

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

6-[3-(3,4-dimethylanilino)propyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 16805477) has the molecular formula C20H24N6O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 6-[3-(3,4-dimethylanilino)propyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-[3-(3,4-dimethylanilino)propyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
PubChem CID16805477
Molecular FormulaC20H24N6O2
Molecular Weight380.45 g/mol
Exact Mass380.20
IUPAC Name6-[3-(3,4-dimethylanilino)propyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCc1ccc(NCCCn2c(C)cn3c4c(=O)[nH]c(=O)n(C)c4nc23)cc1C
InChIInChI=1S/C20H24N6O2/c1-12-6-7-15(10-13(12)2)21-8-5-9-25-14(3)11-26-16-17(22-19(25)26)24(4)20(28)23-18(16)27/h6-7,10-11,21H,5,8-9H2,1-4H3,(H,23,27,28)
InChIKeyZPUCZPZFVCZDMI-UHFFFAOYSA-N
XLogP2.10
TPSA89.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4,7-dimethyl-6-[3-(3-methylanilino)propyl]purino[7,8-a]imidazole-1,3-dione
CID 41334240
6-[3-(4-ethoxyanilino)propyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16805479
6-[2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]ethyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 30647746
6-[2-(4-ethylpiperazin-1-yl)ethyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16812228
6-[(2-chlorophenyl)methyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 4895297
4,7-dimethyl-6-[3-[(3S)-3-methylpiperidin-1-yl]propyl]purino[7,8-a]imidazole-1,3-dione
CID 41334235
2,4,7-trimethyl-6-[2-(4-methylanilino)ethyl]purino[7,8-a]imidazole-1,3-dione
CID 17497963
4,7-dimethyl-6-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione
CID 4886803
6-hexyl-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 91901187
6-[2-(4-ethylanilino)ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 17495719
6-(2-hydroxyphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 4886508
6-(2-aminophenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 4891461

Frequently Asked Questions

What is the IUPAC name of 6-[3-(3,4-dimethylanilino)propyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-[3-(3,4-dimethylanilino)propyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione (CID 16805477) is 6-[3-(3,4-dimethylanilino)propyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-[3-(3,4-dimethylanilino)propyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-[3-(3,4-dimethylanilino)propyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione is Cc1ccc(NCCCn2c(C)cn3c4c(=O)[nH]c(=O)n(C)c4nc23)cc1C.
What is the InChIKey of 6-[3-(3,4-dimethylanilino)propyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is ZPUCZPZFVCZDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2/c1-12-6-7-15(10-13(12)2)21-8-5-9-25-14(3)11-26-16-17(22-19(25)26)24(4)20(28)23-18(16)27/h6-7,10-11,21H,5,8-9H2,1-4H3,(H,23,27,28).
What are the key properties of 6-[3-(3,4-dimethylanilino)propyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
6-[3-(3,4-dimethylanilino)propyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 380.45 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(3,4-dimethylanilino)propyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 16805477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).