7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(2-morpholin-4-ylethylimino)-5,9-dihydro-4H-purine-2,6-dione

C23H34N6O5 — CID 167997741

IUPAC7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(2-morpholin-4-ylethylimino)-5,9-dihydro-4H-purine-2,6-dione
SMILESCCc1cccc(OCC(O)CN2/C(=N/CCN3CCOCC3)NC3C2C(=O)NC(=O)N3C)c1
InChIInChI=1S/C23H34N6O5/c1-3-16-5-4-6-18(13-16)34-15-17(30)14-29-19-20(27(2)23(32)26-21(19)31)25-22(29)24-7-8-28-9-11-33-12-10-28/h4-6,13,17,19-20,30H,3,7-12,14-15H2,1-2H3,(H,24,25)(H,26,31,32)
InChIKeyXBIYZAQHLCFQCB-UHFFFAOYSA-N
MW474.56 g/mol
LogP-0.54
Rot. Bonds9

About 7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(2-morpholin-4-ylethylimino)-5,9-dihydro-4H-purine-2,6-dione

7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(2-morpholin-4-ylethylimino)-5,9-dihydro-4H-purine-2,6-dione (PubChem CID 167997741) has the molecular formula C23H34N6O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is 7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(2-morpholin-4-ylethylimino)-5,9-dihydro-4H-purine-2,6-dione.

Molecular Properties

Compound Name7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(2-morpholin-4-ylethylimino)-5,9-dihydro-4H-purine-2,6-dione
PubChem CID167997741
Molecular FormulaC23H34N6O5
Molecular Weight474.56 g/mol
Exact Mass474.26
IUPAC Name7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(2-morpholin-4-ylethylimino)-5,9-dihydro-4H-purine-2,6-dione
SMILESCCc1cccc(OCC(O)CN2/C(=N/CCN3CCOCC3)NC3C2C(=O)NC(=O)N3C)c1
InChIInChI=1S/C23H34N6O5/c1-3-16-5-4-6-18(13-16)34-15-17(30)14-29-19-20(27(2)23(32)26-21(19)31)25-22(29)24-7-8-28-9-11-33-12-10-28/h4-6,13,17,19-20,30H,3,7-12,14-15H2,1-2H3,(H,24,25)(H,26,31,32)
InChIKeyXBIYZAQHLCFQCB-UHFFFAOYSA-N
XLogP-0.54
TPSA118.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(3-methoxypropylimino)-3-methyl-5,9-dihydro-4H-purine-2,6-dione
CID 167998741
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
7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-(3-methoxypropylimino)-3-methyl-5,9-dihydro-4H-purine-2,6-dione
CID 167999889
1-[3-(aminomethyl)phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 43253326
1-(3-ethylphenoxy)-3-(morpholin-4-ylamino)propan-2-ol
CID 83020851
1-(azepan-1-yl)-3-[3-[[methyl(2-morpholin-4-ylethyl)amino]methyl]phenoxy]propan-2-ol
CID 45207449
1-[3-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 72859174
ethyl 3-(2-hydroxy-3-morpholin-4-ylpropoxy)benzoate
CID 17393188
7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 74693285
(2S)-1-[3-(1,3-dihydroisoindol-2-ylmethyl)phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 97271303
1-(3-methoxyphenoxy)-3-morpholin-4-ylpropan-2-ol;hydrochloride
CID 2770236

Frequently Asked Questions

What is the IUPAC name of 7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(2-morpholin-4-ylethylimino)-5,9-dihydro-4H-purine-2,6-dione?
The IUPAC name of 7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(2-morpholin-4-ylethylimino)-5,9-dihydro-4H-purine-2,6-dione (CID 167997741) is 7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(2-morpholin-4-ylethylimino)-5,9-dihydro-4H-purine-2,6-dione.
What is the SMILES notation for 7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(2-morpholin-4-ylethylimino)-5,9-dihydro-4H-purine-2,6-dione?
The canonical SMILES for 7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(2-morpholin-4-ylethylimino)-5,9-dihydro-4H-purine-2,6-dione is CCc1cccc(OCC(O)CN2/C(=N/CCN3CCOCC3)NC3C2C(=O)NC(=O)N3C)c1.
What is the InChIKey of 7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(2-morpholin-4-ylethylimino)-5,9-dihydro-4H-purine-2,6-dione?
The InChIKey is XBIYZAQHLCFQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O5/c1-3-16-5-4-6-18(13-16)34-15-17(30)14-29-19-20(27(2)23(32)26-21(19)31)25-22(29)24-7-8-28-9-11-33-12-10-28/h4-6,13,17,19-20,30H,3,7-12,14-15H2,1-2H3,(H,24,25)(H,26,31,32).
What are the key properties of 7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(2-morpholin-4-ylethylimino)-5,9-dihydro-4H-purine-2,6-dione?
7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(2-morpholin-4-ylethylimino)-5,9-dihydro-4H-purine-2,6-dione has a molecular weight of 474.56 g/mol, XLogP of -0.54, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(2-morpholin-4-ylethylimino)-5,9-dihydro-4H-purine-2,6-dione is sourced from PubChem (CID 167997741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).