7-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-pentylimino-5,9-dihydro-4H-purine-2,6-dione

C21H31N5O4 — CID 167998171

IUPAC7-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-pentylimino-5,9-dihydro-4H-purine-2,6-dione
SMILESCCCCC/N=C1\NC2C(C(=O)NC(=O)N2C)N1CC(O)COc1cccc(C)c1
InChIInChI=1S/C21H31N5O4/c1-4-5-6-10-22-20-23-18-17(19(28)24-21(29)25(18)3)26(20)12-15(27)13-30-16-9-7-8-14(2)11-16/h7-9,11,15,17-18,27H,4-6,10,12-13H2,1-3H3,(H,22,23)(H,24,28,29)
InChIKeyCYMDUODCDCGFFO-UHFFFAOYSA-N
MW417.51 g/mol
LogP1.06
Rot. Bonds9

About 7-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-pentylimino-5,9-dihydro-4H-purine-2,6-dione

7-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-pentylimino-5,9-dihydro-4H-purine-2,6-dione (PubChem CID 167998171) has the molecular formula C21H31N5O4 and a molecular weight of 417.51 g/mol. Its IUPAC name is 7-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-pentylimino-5,9-dihydro-4H-purine-2,6-dione.

Molecular Properties

Compound Name7-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-pentylimino-5,9-dihydro-4H-purine-2,6-dione
PubChem CID167998171
Molecular FormulaC21H31N5O4
Molecular Weight417.51 g/mol
Exact Mass417.24
IUPAC Name7-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-pentylimino-5,9-dihydro-4H-purine-2,6-dione
SMILESCCCCC/N=C1\NC2C(C(=O)NC(=O)N2C)N1CC(O)COc1cccc(C)c1
InChIInChI=1S/C21H31N5O4/c1-4-5-6-10-22-20-23-18-17(19(28)24-21(29)25(18)3)26(20)12-15(27)13-30-16-9-7-8-14(2)11-16/h7-9,11,15,17-18,27H,4-6,10,12-13H2,1-3H3,(H,22,23)(H,24,28,29)
InChIKeyCYMDUODCDCGFFO-UHFFFAOYSA-N
XLogP1.06
TPSA106.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-pentylimino-5,9-dihydro-4H-purine-2,6-dione with MolForge

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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-[3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(2-morpholin-4-ylethylimino)-5,9-dihydro-4H-purine-2,6-dione
CID 167997741
8-(3-ethoxypropylimino)-7-hexyl-3-methyl-5,9-dihydro-4H-purine-2,6-dione
CID 167999904
8-[2-(dimethylamino)ethylimino]-3-methyl-7-octyl-5,9-dihydro-4H-purine-2,6-dione
CID 167998696
8-bromo-7-(2-hydroxy-3-phenoxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 78213001
1-(2,6-dimethylpiperidin-1-yl)-3-(3-methylphenoxy)propan-2-ol
CID 4728819
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
1-(3-methylphenoxy)butan-2-ol
CID 13089920
1-(3-methylphenoxy)-3-piperazin-1-ylpropan-2-ol
CID 3095128
(2S)-1-[4-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-3-(3-methylphenoxy)propan-2-ol
CID 1119168
1-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-2,2,6,6-tetramethylpiperidin-4-ol
CID 975912
8-(cyclohexylamino)-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 73327828

Frequently Asked Questions

What is the IUPAC name of 7-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-pentylimino-5,9-dihydro-4H-purine-2,6-dione?
The IUPAC name of 7-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-pentylimino-5,9-dihydro-4H-purine-2,6-dione (CID 167998171) is 7-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-pentylimino-5,9-dihydro-4H-purine-2,6-dione.
What is the SMILES notation for 7-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-pentylimino-5,9-dihydro-4H-purine-2,6-dione?
The canonical SMILES for 7-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-pentylimino-5,9-dihydro-4H-purine-2,6-dione is CCCCC/N=C1\NC2C(C(=O)NC(=O)N2C)N1CC(O)COc1cccc(C)c1.
What is the InChIKey of 7-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-pentylimino-5,9-dihydro-4H-purine-2,6-dione?
The InChIKey is CYMDUODCDCGFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O4/c1-4-5-6-10-22-20-23-18-17(19(28)24-21(29)25(18)3)26(20)12-15(27)13-30-16-9-7-8-14(2)11-16/h7-9,11,15,17-18,27H,4-6,10,12-13H2,1-3H3,(H,22,23)(H,24,28,29).
What are the key properties of 7-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-pentylimino-5,9-dihydro-4H-purine-2,6-dione?
7-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-pentylimino-5,9-dihydro-4H-purine-2,6-dione has a molecular weight of 417.51 g/mol, XLogP of 1.06, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-pentylimino-5,9-dihydro-4H-purine-2,6-dione is sourced from PubChem (CID 167998171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).