3,7-dimethyl-8-(2-quinolin-8-yloxyethylamino)purine-2,6-dione

C18H18N6O3 — CID 134706216

IUPAC3,7-dimethyl-8-(2-quinolin-8-yloxyethylamino)purine-2,6-dione
SMILESCn1c(NCCOc2cccc3cccnc23)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C18H18N6O3/c1-23-14-15(24(2)18(26)22-16(14)25)21-17(23)20-9-10-27-12-7-3-5-11-6-4-8-19-13(11)12/h3-8H,9-10H2,1-2H3,(H,20,21)(H,22,25,26)
InChIKeyZLEKPZYSPJNWBH-UHFFFAOYSA-N
MW366.38 g/mol
LogP1.00
Rot. Bonds5

About 3,7-dimethyl-8-(2-quinolin-8-yloxyethylamino)purine-2,6-dione

3,7-dimethyl-8-(2-quinolin-8-yloxyethylamino)purine-2,6-dione (PubChem CID 134706216) has the molecular formula C18H18N6O3 and a molecular weight of 366.38 g/mol. Its IUPAC name is 3,7-dimethyl-8-(2-quinolin-8-yloxyethylamino)purine-2,6-dione.

Molecular Properties

Compound Name3,7-dimethyl-8-(2-quinolin-8-yloxyethylamino)purine-2,6-dione
PubChem CID134706216
Molecular FormulaC18H18N6O3
Molecular Weight366.38 g/mol
Exact Mass366.14
IUPAC Name3,7-dimethyl-8-(2-quinolin-8-yloxyethylamino)purine-2,6-dione
SMILESCn1c(NCCOc2cccc3cccnc23)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C18H18N6O3/c1-23-14-15(24(2)18(26)22-16(14)25)21-17(23)20-9-10-27-12-7-3-5-11-6-4-8-19-13(11)12/h3-8H,9-10H2,1-2H3,(H,20,21)(H,22,25,26)
InChIKeyZLEKPZYSPJNWBH-UHFFFAOYSA-N
XLogP1.00
TPSA106.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3,7-dimethyl-8-(2-quinolin-8-yloxyethylamino)purine-2,6-dione with MolForge

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Related Compounds

2-[(3,7-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid
CID 5136088
4,5,6-trimethyl-N-(2-quinolin-8-yloxyethyl)pyrimidin-2-amine
CID 163313189
2-quinolin-8-yloxyethylhydrazine
CID 82126133
N-(2-quinolin-8-yloxyethyl)propan-2-amine
CID 29015226
8-anilino-3,7-dimethylpurine-2,6-dione;hydrochloride
CID 166190002
8-(3-methoxypropylamino)-3-methyl-7-pentylpurine-2,6-dione
CID 7025678
8-(3-ethoxypropylamino)-3-methyl-7-pentylpurine-2,6-dione
CID 3392963
7-[(2-chlorophenyl)methyl]-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione
CID 3153000
8-(butylamino)-7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 91901250
1-[2-(dimethylamino)ethyl]-3-(2-quinolin-8-yloxyethyl)urea
CID 112975956
8-(2-methoxyethylamino)-3-methyl-7-(3-methylbutyl)purine-2,6-dione
CID 5235990
1-[3-(dimethylamino)propyl]-3-(2-quinolin-8-yloxyethyl)urea
CID 112975958

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-8-(2-quinolin-8-yloxyethylamino)purine-2,6-dione?
The IUPAC name of 3,7-dimethyl-8-(2-quinolin-8-yloxyethylamino)purine-2,6-dione (CID 134706216) is 3,7-dimethyl-8-(2-quinolin-8-yloxyethylamino)purine-2,6-dione.
What is the SMILES notation for 3,7-dimethyl-8-(2-quinolin-8-yloxyethylamino)purine-2,6-dione?
The canonical SMILES for 3,7-dimethyl-8-(2-quinolin-8-yloxyethylamino)purine-2,6-dione is Cn1c(NCCOc2cccc3cccnc23)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 3,7-dimethyl-8-(2-quinolin-8-yloxyethylamino)purine-2,6-dione?
The InChIKey is ZLEKPZYSPJNWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O3/c1-23-14-15(24(2)18(26)22-16(14)25)21-17(23)20-9-10-27-12-7-3-5-11-6-4-8-19-13(11)12/h3-8H,9-10H2,1-2H3,(H,20,21)(H,22,25,26).
What are the key properties of 3,7-dimethyl-8-(2-quinolin-8-yloxyethylamino)purine-2,6-dione?
3,7-dimethyl-8-(2-quinolin-8-yloxyethylamino)purine-2,6-dione has a molecular weight of 366.38 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-8-(2-quinolin-8-yloxyethylamino)purine-2,6-dione is sourced from PubChem (CID 134706216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).