7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-(3-imidazol-1-ylpropylimino)-1,3-dimethyl-5,9-dihydro-4H-purine-2,6-dione

C23H31N7O4 — CID 137257943

IUPAC7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-(3-imidazol-1-ylpropylimino)-1,3-dimethyl-5,9-dihydro-4H-purine-2,6-dione
SMILESCc1ccccc1OCC(O)CN1/C(=N/CCCn2ccnc2)NC2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C23H31N7O4/c1-16-7-4-5-8-18(16)34-14-17(31)13-30-19-20(27(2)23(33)28(3)21(19)32)26-22(30)25-9-6-11-29-12-10-24-15-29/h4-5,7-8,10,12,15,17,19-20,31H,6,9,11,13-14H2,1-3H3,(H,25,26)
InChIKeyMKGKMECPLJIEBE-UHFFFAOYSA-N
MW469.55 g/mol
LogP0.50
Rot. Bonds9

About 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-(3-imidazol-1-ylpropylimino)-1,3-dimethyl-5,9-dihydro-4H-purine-2,6-dione

7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-(3-imidazol-1-ylpropylimino)-1,3-dimethyl-5,9-dihydro-4H-purine-2,6-dione (PubChem CID 137257943) has the molecular formula C23H31N7O4 and a molecular weight of 469.55 g/mol. Its IUPAC name is 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-(3-imidazol-1-ylpropylimino)-1,3-dimethyl-5,9-dihydro-4H-purine-2,6-dione.

Molecular Properties

Compound Name7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-(3-imidazol-1-ylpropylimino)-1,3-dimethyl-5,9-dihydro-4H-purine-2,6-dione
PubChem CID137257943
Molecular FormulaC23H31N7O4
Molecular Weight469.55 g/mol
Exact Mass469.24
IUPAC Name7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-(3-imidazol-1-ylpropylimino)-1,3-dimethyl-5,9-dihydro-4H-purine-2,6-dione
SMILESCc1ccccc1OCC(O)CN1/C(=N/CCCn2ccnc2)NC2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C23H31N7O4/c1-16-7-4-5-8-18(16)34-14-17(31)13-30-19-20(27(2)23(33)28(3)21(19)32)26-22(30)25-9-6-11-29-12-10-24-15-29/h4-5,7-8,10,12,15,17,19-20,31H,6,9,11,13-14H2,1-3H3,(H,25,26)
InChIKeyMKGKMECPLJIEBE-UHFFFAOYSA-N
XLogP0.50
TPSA115.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-hydroxy-3-(2-methylphenoxy)propyl]-8-(3-methoxypropylimino)-3-methyl-5,9-dihydro-4H-purine-2,6-dione
CID 167999889
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
1-(2-methylphenoxy)-3-(1,2,4-triazol-4-yl)propan-2-ol
CID 110877241
7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(3-methoxypropylimino)-3-methyl-5,9-dihydro-4H-purine-2,6-dione
CID 167998741
3-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-5,5-dimethylimidazolidine-2,4-dione
CID 742840
(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 11901367
1-[2-hydroxy-3-(2-methylphenoxy)propyl]piperidin-4-ol
CID 110877353
7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-prop-2-enylsulfanyl-4,5-dihydropurine-2,6-dione
CID 73448820
1-[2-[[2-imidazol-1-ylethyl(methyl)amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 45225751
7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-[(2Z)-2-(1-phenylethylidene)hydrazinyl]-4,5-dihydropurine-2,6-dione
CID 156590319
1-(2-imidazol-1-ylethylamino)-3-(2-methoxyphenoxy)propan-2-ol
CID 61463199

Frequently Asked Questions

What is the IUPAC name of 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-(3-imidazol-1-ylpropylimino)-1,3-dimethyl-5,9-dihydro-4H-purine-2,6-dione?
The IUPAC name of 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) is 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-(3-imidazol-1-ylpropylimino)-1,3-dimethyl-5,9-dihydro-4H-purine-2,6-dione.
What is the SMILES notation for 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-(3-imidazol-1-ylpropylimino)-1,3-dimethyl-5,9-dihydro-4H-purine-2,6-dione?
The canonical SMILES for 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-(3-imidazol-1-ylpropylimino)-1,3-dimethyl-5,9-dihydro-4H-purine-2,6-dione is Cc1ccccc1OCC(O)CN1/C(=N/CCCn2ccnc2)NC2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-(3-imidazol-1-ylpropylimino)-1,3-dimethyl-5,9-dihydro-4H-purine-2,6-dione?
The InChIKey is MKGKMECPLJIEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O4/c1-16-7-4-5-8-18(16)34-14-17(31)13-30-19-20(27(2)23(33)28(3)21(19)32)26-22(30)25-9-6-11-29-12-10-24-15-29/h4-5,7-8,10,12,15,17,19-20,31H,6,9,11,13-14H2,1-3H3,(H,25,26).
What are the key properties of 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-(3-imidazol-1-ylpropylimino)-1,3-dimethyl-5,9-dihydro-4H-purine-2,6-dione?
7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-(3-imidazol-1-ylpropylimino)-1,3-dimethyl-5,9-dihydro-4H-purine-2,6-dione has a molecular weight of 469.55 g/mol, XLogP of 0.50, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-(3-imidazol-1-ylpropylimino)-1,3-dimethyl-5,9-dihydro-4H-purine-2,6-dione is sourced from PubChem (CID 137257943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).