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

C21H31N5O5 — CID 167998741

IUPAC7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(3-methoxypropylimino)-3-methyl-5,9-dihydro-4H-purine-2,6-dione
SMILESCCc1cccc(OCC(O)CN2/C(=N/CCCOC)NC3C2C(=O)NC(=O)N3C)c1
InChIInChI=1S/C21H31N5O5/c1-4-14-7-5-8-16(11-14)31-13-15(27)12-26-17-18(25(2)21(29)24-19(17)28)23-20(26)22-9-6-10-30-3/h5,7-8,11,15,17-18,27H,4,6,9-10,12-13H2,1-3H3,(H,22,23)(H,24,28,29)
InChIKeyKTEKAZPGOUUNMF-UHFFFAOYSA-N
MW433.51 g/mol
LogP0.16
Rot. Bonds10

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

7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(3-methoxypropylimino)-3-methyl-5,9-dihydro-4H-purine-2,6-dione (PubChem CID 167998741) has the molecular formula C21H31N5O5 and a molecular weight of 433.51 g/mol. Its IUPAC name is 7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(3-methoxypropylimino)-3-methyl-5,9-dihydro-4H-purine-2,6-dione.

Molecular Properties

Compound Name7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(3-methoxypropylimino)-3-methyl-5,9-dihydro-4H-purine-2,6-dione
PubChem CID167998741
Molecular FormulaC21H31N5O5
Molecular Weight433.51 g/mol
Exact Mass433.23
IUPAC Name7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(3-methoxypropylimino)-3-methyl-5,9-dihydro-4H-purine-2,6-dione
SMILESCCc1cccc(OCC(O)CN2/C(=N/CCCOC)NC3C2C(=O)NC(=O)N3C)c1
InChIInChI=1S/C21H31N5O5/c1-4-14-7-5-8-16(11-14)31-13-15(27)12-26-17-18(25(2)21(29)24-19(17)28)23-20(26)22-9-6-10-30-3/h5,7-8,11,15,17-18,27H,4,6,9-10,12-13H2,1-3H3,(H,22,23)(H,24,28,29)
InChIKeyKTEKAZPGOUUNMF-UHFFFAOYSA-N
XLogP0.16
TPSA115.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(3-methoxypropylimino)-3-methyl-5,9-dihydro-4H-purine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(2-morpholin-4-ylethylimino)-5,9-dihydro-4H-purine-2,6-dione
CID 167997741
7-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-pentylimino-5,9-dihydro-4H-purine-2,6-dione
CID 167998171
8-(3-methoxypropylimino)-3-methyl-7-(2-phenoxyethyl)-5,9-dihydro-4H-purine-2,6-dione
CID 167998804
8-(3-ethoxypropylimino)-7-hexyl-3-methyl-5,9-dihydro-4H-purine-2,6-dione
CID 167999904
7-(2-methoxyethyl)-3-methyl-8-methylimino-5,9-dihydro-4H-purine-2,6-dione
CID 137274686
8-bromo-7-(2-hydroxy-3-phenoxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 78213001
[(2R)-3-(3-ethylphenoxy)-2-hydroxypropyl]-bis(2-methoxyethyl)azanium
CID 7998347
7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 74693285
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-imidazol-1-ylpropylimino)-1,3-dimethyl-5,9-dihydro-4H-purine-2,6-dione
CID 137257943
ethane;1-ethyl-3-(2-methoxyethoxy)benzene
CID 143725382
(8aR)-2-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 94825862

Frequently Asked Questions

What is the IUPAC name of 7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(3-methoxypropylimino)-3-methyl-5,9-dihydro-4H-purine-2,6-dione?
The IUPAC name of 7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(3-methoxypropylimino)-3-methyl-5,9-dihydro-4H-purine-2,6-dione (CID 167998741) is 7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(3-methoxypropylimino)-3-methyl-5,9-dihydro-4H-purine-2,6-dione.
What is the SMILES notation for 7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(3-methoxypropylimino)-3-methyl-5,9-dihydro-4H-purine-2,6-dione?
The canonical SMILES for 7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(3-methoxypropylimino)-3-methyl-5,9-dihydro-4H-purine-2,6-dione is CCc1cccc(OCC(O)CN2/C(=N/CCCOC)NC3C2C(=O)NC(=O)N3C)c1.
What is the InChIKey of 7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(3-methoxypropylimino)-3-methyl-5,9-dihydro-4H-purine-2,6-dione?
The InChIKey is KTEKAZPGOUUNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O5/c1-4-14-7-5-8-16(11-14)31-13-15(27)12-26-17-18(25(2)21(29)24-19(17)28)23-20(26)22-9-6-10-30-3/h5,7-8,11,15,17-18,27H,4,6,9-10,12-13H2,1-3H3,(H,22,23)(H,24,28,29).
What are the key properties of 7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(3-methoxypropylimino)-3-methyl-5,9-dihydro-4H-purine-2,6-dione?
7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(3-methoxypropylimino)-3-methyl-5,9-dihydro-4H-purine-2,6-dione has a molecular weight of 433.51 g/mol, XLogP of 0.16, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(3-methoxypropylimino)-3-methyl-5,9-dihydro-4H-purine-2,6-dione is sourced from PubChem (CID 167998741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).