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

C14H25N5O4 — CID 167999634

IUPAC7-(2-ethoxyethyl)-8-(3-methoxypropylimino)-3-methyl-5,9-dihydro-4H-purine-2,6-dione
SMILESCCOCCN1/C(=N/CCCOC)NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C14H25N5O4/c1-4-23-9-7-19-10-11(18(2)14(21)17-12(10)20)16-13(19)15-6-5-8-22-3/h10-11H,4-9H2,1-3H3,(H,15,16)(H,17,20,21)
InChIKeyBKORXYUIBCLGAM-UHFFFAOYSA-N
MW327.39 g/mol
LogP-0.80
Rot. Bonds8

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

7-(2-ethoxyethyl)-8-(3-methoxypropylimino)-3-methyl-5,9-dihydro-4H-purine-2,6-dione (PubChem CID 167999634) has the molecular formula C14H25N5O4 and a molecular weight of 327.39 g/mol. Its IUPAC name is 7-(2-ethoxyethyl)-8-(3-methoxypropylimino)-3-methyl-5,9-dihydro-4H-purine-2,6-dione.

Molecular Properties

Compound Name7-(2-ethoxyethyl)-8-(3-methoxypropylimino)-3-methyl-5,9-dihydro-4H-purine-2,6-dione
PubChem CID167999634
Molecular FormulaC14H25N5O4
Molecular Weight327.39 g/mol
Exact Mass327.19
IUPAC Name7-(2-ethoxyethyl)-8-(3-methoxypropylimino)-3-methyl-5,9-dihydro-4H-purine-2,6-dione
SMILESCCOCCN1/C(=N/CCCOC)NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C14H25N5O4/c1-4-23-9-7-19-10-11(18(2)14(21)17-12(10)20)16-13(19)15-6-5-8-22-3/h10-11H,4-9H2,1-3H3,(H,15,16)(H,17,20,21)
InChIKeyBKORXYUIBCLGAM-UHFFFAOYSA-N
XLogP-0.80
TPSA95.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 5-0.80
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

8-(3-ethoxypropylimino)-7-hexyl-3-methyl-5,9-dihydro-4H-purine-2,6-dione
CID 167999904
8-(3-methoxypropylimino)-3-methyl-7-(2-phenoxyethyl)-5,9-dihydro-4H-purine-2,6-dione
CID 167998804
8-(3-ethoxypropylimino)-3-methyl-7-(2-methylprop-2-enyl)-5,9-dihydro-4H-purine-2,6-dione
CID 137264834
7-(2-methoxyethyl)-3-methyl-8-methylimino-5,9-dihydro-4H-purine-2,6-dione
CID 137274686
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
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-heptyl-3-methyl-8-prop-2-enylimino-5,9-dihydro-4H-purine-2,6-dione
CID 137263539
8-butylimino-7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-5,9-dihydro-4H-purine-2,6-dione
CID 156590532
6-cyclopropyl-1-[2-(3-methoxypropoxy)ethyl]-3,3-dimethylpiperazine-2,5-dione
CID 103184650
8-[(4-methoxyphenyl)methylimino]-3-methyl-7-(3-phenylpropyl)-5,9-dihydro-4H-purine-2,6-dione
CID 167997893

Frequently Asked Questions

What is the IUPAC name of 7-(2-ethoxyethyl)-8-(3-methoxypropylimino)-3-methyl-5,9-dihydro-4H-purine-2,6-dione?
The IUPAC name of 7-(2-ethoxyethyl)-8-(3-methoxypropylimino)-3-methyl-5,9-dihydro-4H-purine-2,6-dione (CID 167999634) is 7-(2-ethoxyethyl)-8-(3-methoxypropylimino)-3-methyl-5,9-dihydro-4H-purine-2,6-dione.
What is the SMILES notation for 7-(2-ethoxyethyl)-8-(3-methoxypropylimino)-3-methyl-5,9-dihydro-4H-purine-2,6-dione?
The canonical SMILES for 7-(2-ethoxyethyl)-8-(3-methoxypropylimino)-3-methyl-5,9-dihydro-4H-purine-2,6-dione is CCOCCN1/C(=N/CCCOC)NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 7-(2-ethoxyethyl)-8-(3-methoxypropylimino)-3-methyl-5,9-dihydro-4H-purine-2,6-dione?
The InChIKey is BKORXYUIBCLGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5O4/c1-4-23-9-7-19-10-11(18(2)14(21)17-12(10)20)16-13(19)15-6-5-8-22-3/h10-11H,4-9H2,1-3H3,(H,15,16)(H,17,20,21).
What are the key properties of 7-(2-ethoxyethyl)-8-(3-methoxypropylimino)-3-methyl-5,9-dihydro-4H-purine-2,6-dione?
7-(2-ethoxyethyl)-8-(3-methoxypropylimino)-3-methyl-5,9-dihydro-4H-purine-2,6-dione has a molecular weight of 327.39 g/mol, XLogP of -0.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-ethoxyethyl)-8-(3-methoxypropylimino)-3-methyl-5,9-dihydro-4H-purine-2,6-dione is sourced from PubChem (CID 167999634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).