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

C17H31N5O3 — CID 167999814

IUPAC8-(2-ethylhexylimino)-7-(2-hydroxypropyl)-3-methyl-5,9-dihydro-4H-purine-2,6-dione
SMILESCCCCC(CC)C/N=C1\NC2C(C(=O)NC(=O)N2C)N1CC(C)O
InChIInChI=1S/C17H31N5O3/c1-5-7-8-12(6-2)9-18-16-19-14-13(22(16)10-11(3)23)15(24)20-17(25)21(14)4/h11-14,23H,5-10H2,1-4H3,(H,18,19)(H,20,24,25)
InChIKeyMTLUUGXTJRMEFE-UHFFFAOYSA-N
MW353.47 g/mol
LogP0.72
Rot. Bonds8

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

8-(2-ethylhexylimino)-7-(2-hydroxypropyl)-3-methyl-5,9-dihydro-4H-purine-2,6-dione (PubChem CID 167999814) has the molecular formula C17H31N5O3 and a molecular weight of 353.47 g/mol. Its IUPAC name is 8-(2-ethylhexylimino)-7-(2-hydroxypropyl)-3-methyl-5,9-dihydro-4H-purine-2,6-dione.

Molecular Properties

Compound Name8-(2-ethylhexylimino)-7-(2-hydroxypropyl)-3-methyl-5,9-dihydro-4H-purine-2,6-dione
PubChem CID167999814
Molecular FormulaC17H31N5O3
Molecular Weight353.47 g/mol
Exact Mass353.24
IUPAC Name8-(2-ethylhexylimino)-7-(2-hydroxypropyl)-3-methyl-5,9-dihydro-4H-purine-2,6-dione
SMILESCCCCC(CC)C/N=C1\NC2C(C(=O)NC(=O)N2C)N1CC(C)O
InChIInChI=1S/C17H31N5O3/c1-5-7-8-12(6-2)9-18-16-19-14-13(22(16)10-11(3)23)15(24)20-17(25)21(14)4/h11-14,23H,5-10H2,1-4H3,(H,18,19)(H,20,24,25)
InChIKeyMTLUUGXTJRMEFE-UHFFFAOYSA-N
XLogP0.72
TPSA97.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-ethylimino-7-(2-hydroxyethyl)-3-methyl-5,9-dihydro-4H-purine-2,6-dione
CID 137257980
8-butylimino-7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-5,9-dihydro-4H-purine-2,6-dione
CID 156590532
7-heptyl-3-methyl-8-prop-2-enylimino-5,9-dihydro-4H-purine-2,6-dione
CID 137263539
8-[2-(dimethylamino)ethylimino]-3-methyl-7-octyl-5,9-dihydro-4H-purine-2,6-dione
CID 167998696
7-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-pentylimino-5,9-dihydro-4H-purine-2,6-dione
CID 167998171
8-(3-ethoxypropylimino)-7-hexyl-3-methyl-5,9-dihydro-4H-purine-2,6-dione
CID 167999904
7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-(3-methoxypropylimino)-3-methyl-5,9-dihydro-4H-purine-2,6-dione
CID 167999889
8-(3-ethoxypropylimino)-3-methyl-7-(2-methylprop-2-enyl)-5,9-dihydro-4H-purine-2,6-dione
CID 137264834
7-(2-ethoxyethyl)-8-(3-methoxypropylimino)-3-methyl-5,9-dihydro-4H-purine-2,6-dione
CID 167999634
7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(3-methoxypropylimino)-3-methyl-5,9-dihydro-4H-purine-2,6-dione
CID 167998741
7-(2-methoxyethyl)-3-methyl-8-methylimino-5,9-dihydro-4H-purine-2,6-dione
CID 137274686
3-methyl-7-phenacyl-8-(2-phenylethylimino)-5,9-dihydro-4H-purine-2,6-dione
CID 156591747

Frequently Asked Questions

What is the IUPAC name of 8-(2-ethylhexylimino)-7-(2-hydroxypropyl)-3-methyl-5,9-dihydro-4H-purine-2,6-dione?
The IUPAC name of 8-(2-ethylhexylimino)-7-(2-hydroxypropyl)-3-methyl-5,9-dihydro-4H-purine-2,6-dione (CID 167999814) is 8-(2-ethylhexylimino)-7-(2-hydroxypropyl)-3-methyl-5,9-dihydro-4H-purine-2,6-dione.
What is the SMILES notation for 8-(2-ethylhexylimino)-7-(2-hydroxypropyl)-3-methyl-5,9-dihydro-4H-purine-2,6-dione?
The canonical SMILES for 8-(2-ethylhexylimino)-7-(2-hydroxypropyl)-3-methyl-5,9-dihydro-4H-purine-2,6-dione is CCCCC(CC)C/N=C1\NC2C(C(=O)NC(=O)N2C)N1CC(C)O.
What is the InChIKey of 8-(2-ethylhexylimino)-7-(2-hydroxypropyl)-3-methyl-5,9-dihydro-4H-purine-2,6-dione?
The InChIKey is MTLUUGXTJRMEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O3/c1-5-7-8-12(6-2)9-18-16-19-14-13(22(16)10-11(3)23)15(24)20-17(25)21(14)4/h11-14,23H,5-10H2,1-4H3,(H,18,19)(H,20,24,25).
What are the key properties of 8-(2-ethylhexylimino)-7-(2-hydroxypropyl)-3-methyl-5,9-dihydro-4H-purine-2,6-dione?
8-(2-ethylhexylimino)-7-(2-hydroxypropyl)-3-methyl-5,9-dihydro-4H-purine-2,6-dione has a molecular weight of 353.47 g/mol, XLogP of 0.72, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-ethylhexylimino)-7-(2-hydroxypropyl)-3-methyl-5,9-dihydro-4H-purine-2,6-dione is sourced from PubChem (CID 167999814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).