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

C18H25N5O4 — CID 167998804

IUPAC8-(3-methoxypropylimino)-3-methyl-7-(2-phenoxyethyl)-5,9-dihydro-4H-purine-2,6-dione
SMILESCOCCC/N=C1\NC2C(C(=O)NC(=O)N2C)N1CCOc1ccccc1
InChIInChI=1S/C18H25N5O4/c1-22-15-14(16(24)21-18(22)25)23(17(20-15)19-9-6-11-26-2)10-12-27-13-7-4-3-5-8-13/h3-5,7-8,14-15H,6,9-12H2,1-2H3,(H,19,20)(H,21,24,25)
InChIKeyMIXDOMZNDXBIJV-UHFFFAOYSA-N
MW375.43 g/mol
LogP0.24
Rot. Bonds8

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

8-(3-methoxypropylimino)-3-methyl-7-(2-phenoxyethyl)-5,9-dihydro-4H-purine-2,6-dione (PubChem CID 167998804) has the molecular formula C18H25N5O4 and a molecular weight of 375.43 g/mol. Its IUPAC name is 8-(3-methoxypropylimino)-3-methyl-7-(2-phenoxyethyl)-5,9-dihydro-4H-purine-2,6-dione.

Molecular Properties

Compound Name8-(3-methoxypropylimino)-3-methyl-7-(2-phenoxyethyl)-5,9-dihydro-4H-purine-2,6-dione
PubChem CID167998804
Molecular FormulaC18H25N5O4
Molecular Weight375.43 g/mol
Exact Mass375.19
IUPAC Name8-(3-methoxypropylimino)-3-methyl-7-(2-phenoxyethyl)-5,9-dihydro-4H-purine-2,6-dione
SMILESCOCCC/N=C1\NC2C(C(=O)NC(=O)N2C)N1CCOc1ccccc1
InChIInChI=1S/C18H25N5O4/c1-22-15-14(16(24)21-18(22)25)23(17(20-15)19-9-6-11-26-2)10-12-27-13-7-4-3-5-8-13/h3-5,7-8,14-15H,6,9-12H2,1-2H3,(H,19,20)(H,21,24,25)
InChIKeyMIXDOMZNDXBIJV-UHFFFAOYSA-N
XLogP0.24
TPSA95.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ethoxyethyl)-8-(3-methoxypropylimino)-3-methyl-5,9-dihydro-4H-purine-2,6-dione
CID 167999634
7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-(3-methoxypropylimino)-3-methyl-5,9-dihydro-4H-purine-2,6-dione
CID 167999889
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
8-(3-ethoxypropylimino)-7-hexyl-3-methyl-5,9-dihydro-4H-purine-2,6-dione
CID 167999904
8-[(4-methoxyphenyl)methylimino]-3-methyl-7-(3-phenylpropyl)-5,9-dihydro-4H-purine-2,6-dione
CID 167997893
8-(3-ethoxypropylimino)-3-methyl-7-(2-methylprop-2-enyl)-5,9-dihydro-4H-purine-2,6-dione
CID 137264834
3-methyl-7-phenacyl-8-(2-phenylethylimino)-5,9-dihydro-4H-purine-2,6-dione
CID 156591747
8-butylimino-7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-5,9-dihydro-4H-purine-2,6-dione
CID 156590532
8-[2-(dimethylamino)ethylimino]-3-methyl-7-octyl-5,9-dihydro-4H-purine-2,6-dione
CID 167998696
8-ethylimino-7-(2-hydroxyethyl)-3-methyl-5,9-dihydro-4H-purine-2,6-dione
CID 137257980
7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(2-morpholin-4-ylethylimino)-5,9-dihydro-4H-purine-2,6-dione
CID 167997741

Frequently Asked Questions

What is the IUPAC name of 8-(3-methoxypropylimino)-3-methyl-7-(2-phenoxyethyl)-5,9-dihydro-4H-purine-2,6-dione?
The IUPAC name of 8-(3-methoxypropylimino)-3-methyl-7-(2-phenoxyethyl)-5,9-dihydro-4H-purine-2,6-dione (CID 167998804) is 8-(3-methoxypropylimino)-3-methyl-7-(2-phenoxyethyl)-5,9-dihydro-4H-purine-2,6-dione.
What is the SMILES notation for 8-(3-methoxypropylimino)-3-methyl-7-(2-phenoxyethyl)-5,9-dihydro-4H-purine-2,6-dione?
The canonical SMILES for 8-(3-methoxypropylimino)-3-methyl-7-(2-phenoxyethyl)-5,9-dihydro-4H-purine-2,6-dione is COCCC/N=C1\NC2C(C(=O)NC(=O)N2C)N1CCOc1ccccc1.
What is the InChIKey of 8-(3-methoxypropylimino)-3-methyl-7-(2-phenoxyethyl)-5,9-dihydro-4H-purine-2,6-dione?
The InChIKey is MIXDOMZNDXBIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O4/c1-22-15-14(16(24)21-18(22)25)23(17(20-15)19-9-6-11-26-2)10-12-27-13-7-4-3-5-8-13/h3-5,7-8,14-15H,6,9-12H2,1-2H3,(H,19,20)(H,21,24,25).
What are the key properties of 8-(3-methoxypropylimino)-3-methyl-7-(2-phenoxyethyl)-5,9-dihydro-4H-purine-2,6-dione?
8-(3-methoxypropylimino)-3-methyl-7-(2-phenoxyethyl)-5,9-dihydro-4H-purine-2,6-dione has a molecular weight of 375.43 g/mol, XLogP of 0.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-methoxypropylimino)-3-methyl-7-(2-phenoxyethyl)-5,9-dihydro-4H-purine-2,6-dione is sourced from PubChem (CID 167998804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).