8-(3-ethoxypropylimino)-7-hexyl-3-methyl-5,9-dihydro-4H-purine-2,6-dione

C17H31N5O3 — CID 167999904

IUPAC8-(3-ethoxypropylimino)-7-hexyl-3-methyl-5,9-dihydro-4H-purine-2,6-dione
SMILESCCCCCCN1/C(=N/CCCOCC)NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C17H31N5O3/c1-4-6-7-8-11-22-13-14(21(3)17(24)20-15(13)23)19-16(22)18-10-9-12-25-5-2/h13-14H,4-12H2,1-3H3,(H,18,19)(H,20,23,24)
InChIKeyZTMUWNVKVLVACS-UHFFFAOYSA-N
MW353.47 g/mol
LogP1.13
Rot. Bonds10

About 8-(3-ethoxypropylimino)-7-hexyl-3-methyl-5,9-dihydro-4H-purine-2,6-dione

8-(3-ethoxypropylimino)-7-hexyl-3-methyl-5,9-dihydro-4H-purine-2,6-dione (PubChem CID 167999904) has the molecular formula C17H31N5O3 and a molecular weight of 353.47 g/mol. Its IUPAC name is 8-(3-ethoxypropylimino)-7-hexyl-3-methyl-5,9-dihydro-4H-purine-2,6-dione.

Molecular Properties

Compound Name8-(3-ethoxypropylimino)-7-hexyl-3-methyl-5,9-dihydro-4H-purine-2,6-dione
PubChem CID167999904
Molecular FormulaC17H31N5O3
Molecular Weight353.47 g/mol
Exact Mass353.24
IUPAC Name8-(3-ethoxypropylimino)-7-hexyl-3-methyl-5,9-dihydro-4H-purine-2,6-dione
SMILESCCCCCCN1/C(=N/CCCOCC)NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C17H31N5O3/c1-4-6-7-8-11-22-13-14(21(3)17(24)20-15(13)23)19-16(22)18-10-9-12-25-5-2/h13-14H,4-12H2,1-3H3,(H,18,19)(H,20,23,24)
InChIKeyZTMUWNVKVLVACS-UHFFFAOYSA-N
XLogP1.13
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

7-(2-ethoxyethyl)-8-(3-methoxypropylimino)-3-methyl-5,9-dihydro-4H-purine-2,6-dione
CID 167999634
8-[2-(dimethylamino)ethylimino]-3-methyl-7-octyl-5,9-dihydro-4H-purine-2,6-dione
CID 167998696
8-(3-ethoxypropylimino)-3-methyl-7-(2-methylprop-2-enyl)-5,9-dihydro-4H-purine-2,6-dione
CID 137264834
7-heptyl-3-methyl-8-prop-2-enylimino-5,9-dihydro-4H-purine-2,6-dione
CID 137263539
8-(3-methoxypropylimino)-3-methyl-7-(2-phenoxyethyl)-5,9-dihydro-4H-purine-2,6-dione
CID 167998804
8-ethylimino-7-(2-hydroxyethyl)-3-methyl-5,9-dihydro-4H-purine-2,6-dione
CID 137257980
7-(2-methoxyethyl)-3-methyl-8-methylimino-5,9-dihydro-4H-purine-2,6-dione
CID 137274686
7-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-pentylimino-5,9-dihydro-4H-purine-2,6-dione
CID 167998171
8-butylimino-7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-5,9-dihydro-4H-purine-2,6-dione
CID 156590532
8-(2-ethylhexylimino)-7-(2-hydroxypropyl)-3-methyl-5,9-dihydro-4H-purine-2,6-dione
CID 167999814
7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-(3-methoxypropylimino)-3-methyl-5,9-dihydro-4H-purine-2,6-dione
CID 167999889
7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(3-methoxypropylimino)-3-methyl-5,9-dihydro-4H-purine-2,6-dione
CID 167998741

Frequently Asked Questions

What is the IUPAC name of 8-(3-ethoxypropylimino)-7-hexyl-3-methyl-5,9-dihydro-4H-purine-2,6-dione?
The IUPAC name of 8-(3-ethoxypropylimino)-7-hexyl-3-methyl-5,9-dihydro-4H-purine-2,6-dione (CID 167999904) is 8-(3-ethoxypropylimino)-7-hexyl-3-methyl-5,9-dihydro-4H-purine-2,6-dione.
What is the SMILES notation for 8-(3-ethoxypropylimino)-7-hexyl-3-methyl-5,9-dihydro-4H-purine-2,6-dione?
The canonical SMILES for 8-(3-ethoxypropylimino)-7-hexyl-3-methyl-5,9-dihydro-4H-purine-2,6-dione is CCCCCCN1/C(=N/CCCOCC)NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 8-(3-ethoxypropylimino)-7-hexyl-3-methyl-5,9-dihydro-4H-purine-2,6-dione?
The InChIKey is ZTMUWNVKVLVACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O3/c1-4-6-7-8-11-22-13-14(21(3)17(24)20-15(13)23)19-16(22)18-10-9-12-25-5-2/h13-14H,4-12H2,1-3H3,(H,18,19)(H,20,23,24).
What are the key properties of 8-(3-ethoxypropylimino)-7-hexyl-3-methyl-5,9-dihydro-4H-purine-2,6-dione?
8-(3-ethoxypropylimino)-7-hexyl-3-methyl-5,9-dihydro-4H-purine-2,6-dione has a molecular weight of 353.47 g/mol, XLogP of 1.13, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-ethoxypropylimino)-7-hexyl-3-methyl-5,9-dihydro-4H-purine-2,6-dione is sourced from PubChem (CID 167999904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).