8-(3-ethoxypropylimino)-3-methyl-7-(2-methylprop-2-enyl)-5,9-dihydro-4H-purine-2,6-dione

C15H25N5O3 — CID 137264834

IUPAC8-(3-ethoxypropylimino)-3-methyl-7-(2-methylprop-2-enyl)-5,9-dihydro-4H-purine-2,6-dione
SMILESC=C(C)CN1/C(=N/CCCOCC)NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C15H25N5O3/c1-5-23-8-6-7-16-14-17-12-11(20(14)9-10(2)3)13(21)18-15(22)19(12)4/h11-12H,2,5-9H2,1,3-4H3,(H,16,17)(H,18,21,22)
InChIKeyQOMZYNCMCPAKCS-UHFFFAOYSA-N
MW323.40 g/mol
LogP0.13
Rot. Bonds7

About 8-(3-ethoxypropylimino)-3-methyl-7-(2-methylprop-2-enyl)-5,9-dihydro-4H-purine-2,6-dione

8-(3-ethoxypropylimino)-3-methyl-7-(2-methylprop-2-enyl)-5,9-dihydro-4H-purine-2,6-dione (PubChem CID 137264834) has the molecular formula C15H25N5O3 and a molecular weight of 323.40 g/mol. Its IUPAC name is 8-(3-ethoxypropylimino)-3-methyl-7-(2-methylprop-2-enyl)-5,9-dihydro-4H-purine-2,6-dione.

Molecular Properties

Compound Name8-(3-ethoxypropylimino)-3-methyl-7-(2-methylprop-2-enyl)-5,9-dihydro-4H-purine-2,6-dione
PubChem CID137264834
Molecular FormulaC15H25N5O3
Molecular Weight323.40 g/mol
Exact Mass323.20
IUPAC Name8-(3-ethoxypropylimino)-3-methyl-7-(2-methylprop-2-enyl)-5,9-dihydro-4H-purine-2,6-dione
SMILESC=C(C)CN1/C(=N/CCCOCC)NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C15H25N5O3/c1-5-23-8-6-7-16-14-17-12-11(20(14)9-10(2)3)13(21)18-15(22)19(12)4/h11-12H,2,5-9H2,1,3-4H3,(H,16,17)(H,18,21,22)
InChIKeyQOMZYNCMCPAKCS-UHFFFAOYSA-N
XLogP0.13
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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
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-ethylimino-7-(2-hydroxyethyl)-3-methyl-5,9-dihydro-4H-purine-2,6-dione
CID 137257980
8-[2-(dimethylamino)ethylimino]-3-methyl-7-octyl-5,9-dihydro-4H-purine-2,6-dione
CID 167998696
3-methyl-7-phenacyl-8-(2-phenylethylimino)-5,9-dihydro-4H-purine-2,6-dione
CID 156591747
7-heptyl-3-methyl-8-prop-2-enylimino-5,9-dihydro-4H-purine-2,6-dione
CID 137263539
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-butylimino-7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-5,9-dihydro-4H-purine-2,6-dione
CID 156590532
7-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-pentylimino-5,9-dihydro-4H-purine-2,6-dione
CID 167998171

Frequently Asked Questions

What is the IUPAC name of 8-(3-ethoxypropylimino)-3-methyl-7-(2-methylprop-2-enyl)-5,9-dihydro-4H-purine-2,6-dione?
The IUPAC name of 8-(3-ethoxypropylimino)-3-methyl-7-(2-methylprop-2-enyl)-5,9-dihydro-4H-purine-2,6-dione (CID 137264834) is 8-(3-ethoxypropylimino)-3-methyl-7-(2-methylprop-2-enyl)-5,9-dihydro-4H-purine-2,6-dione.
What is the SMILES notation for 8-(3-ethoxypropylimino)-3-methyl-7-(2-methylprop-2-enyl)-5,9-dihydro-4H-purine-2,6-dione?
The canonical SMILES for 8-(3-ethoxypropylimino)-3-methyl-7-(2-methylprop-2-enyl)-5,9-dihydro-4H-purine-2,6-dione is C=C(C)CN1/C(=N/CCCOCC)NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 8-(3-ethoxypropylimino)-3-methyl-7-(2-methylprop-2-enyl)-5,9-dihydro-4H-purine-2,6-dione?
The InChIKey is QOMZYNCMCPAKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O3/c1-5-23-8-6-7-16-14-17-12-11(20(14)9-10(2)3)13(21)18-15(22)19(12)4/h11-12H,2,5-9H2,1,3-4H3,(H,16,17)(H,18,21,22).
What are the key properties of 8-(3-ethoxypropylimino)-3-methyl-7-(2-methylprop-2-enyl)-5,9-dihydro-4H-purine-2,6-dione?
8-(3-ethoxypropylimino)-3-methyl-7-(2-methylprop-2-enyl)-5,9-dihydro-4H-purine-2,6-dione has a molecular weight of 323.40 g/mol, XLogP of 0.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-ethoxypropylimino)-3-methyl-7-(2-methylprop-2-enyl)-5,9-dihydro-4H-purine-2,6-dione is sourced from PubChem (CID 137264834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).