7-heptyl-3-methyl-8-prop-2-enylimino-5,9-dihydro-4H-purine-2,6-dione

C16H27N5O2 — CID 137263539

IUPAC7-heptyl-3-methyl-8-prop-2-enylimino-5,9-dihydro-4H-purine-2,6-dione
SMILESC=CC/N=C1\NC2C(C(=O)NC(=O)N2C)N1CCCCCCC
InChIInChI=1S/C16H27N5O2/c1-4-6-7-8-9-11-21-12-13(18-15(21)17-10-5-2)20(3)16(23)19-14(12)22/h5,12-13H,2,4,6-11H2,1,3H3,(H,17,18)(H,19,22,23)
InChIKeyYFFFEUMEBQMUFQ-UHFFFAOYSA-N
MW321.43 g/mol
LogP1.28
Rot. Bonds8

About 7-heptyl-3-methyl-8-prop-2-enylimino-5,9-dihydro-4H-purine-2,6-dione

7-heptyl-3-methyl-8-prop-2-enylimino-5,9-dihydro-4H-purine-2,6-dione (PubChem CID 137263539) has the molecular formula C16H27N5O2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 7-heptyl-3-methyl-8-prop-2-enylimino-5,9-dihydro-4H-purine-2,6-dione.

Molecular Properties

Compound Name7-heptyl-3-methyl-8-prop-2-enylimino-5,9-dihydro-4H-purine-2,6-dione
PubChem CID137263539
Molecular FormulaC16H27N5O2
Molecular Weight321.43 g/mol
Exact Mass321.22
IUPAC Name7-heptyl-3-methyl-8-prop-2-enylimino-5,9-dihydro-4H-purine-2,6-dione
SMILESC=CC/N=C1\NC2C(C(=O)NC(=O)N2C)N1CCCCCCC
InChIInChI=1S/C16H27N5O2/c1-4-6-7-8-9-11-21-12-13(18-15(21)17-10-5-2)20(3)16(23)19-14(12)22/h5,12-13H,2,4,6-11H2,1,3H3,(H,17,18)(H,19,22,23)
InChIKeyYFFFEUMEBQMUFQ-UHFFFAOYSA-N
XLogP1.28
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

8-[2-(dimethylamino)ethylimino]-3-methyl-7-octyl-5,9-dihydro-4H-purine-2,6-dione
CID 167998696
8-(3-ethoxypropylimino)-7-hexyl-3-methyl-5,9-dihydro-4H-purine-2,6-dione
CID 167999904
8-ethylimino-7-(2-hydroxyethyl)-3-methyl-5,9-dihydro-4H-purine-2,6-dione
CID 137257980
7-(2-ethoxyethyl)-8-(3-methoxypropylimino)-3-methyl-5,9-dihydro-4H-purine-2,6-dione
CID 167999634
8-(2-ethylhexylimino)-7-(2-hydroxypropyl)-3-methyl-5,9-dihydro-4H-purine-2,6-dione
CID 167999814
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
8-[(4-methoxyphenyl)methylimino]-3-methyl-7-(3-phenylpropyl)-5,9-dihydro-4H-purine-2,6-dione
CID 167997893
3-methyl-7-phenacyl-8-(2-phenylethylimino)-5,9-dihydro-4H-purine-2,6-dione
CID 156591747
8-(3-methoxypropylimino)-3-methyl-7-(2-phenoxyethyl)-5,9-dihydro-4H-purine-2,6-dione
CID 167998804
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

Frequently Asked Questions

What is the IUPAC name of 7-heptyl-3-methyl-8-prop-2-enylimino-5,9-dihydro-4H-purine-2,6-dione?
The IUPAC name of 7-heptyl-3-methyl-8-prop-2-enylimino-5,9-dihydro-4H-purine-2,6-dione (CID 137263539) is 7-heptyl-3-methyl-8-prop-2-enylimino-5,9-dihydro-4H-purine-2,6-dione.
What is the SMILES notation for 7-heptyl-3-methyl-8-prop-2-enylimino-5,9-dihydro-4H-purine-2,6-dione?
The canonical SMILES for 7-heptyl-3-methyl-8-prop-2-enylimino-5,9-dihydro-4H-purine-2,6-dione is C=CC/N=C1\NC2C(C(=O)NC(=O)N2C)N1CCCCCCC.
What is the InChIKey of 7-heptyl-3-methyl-8-prop-2-enylimino-5,9-dihydro-4H-purine-2,6-dione?
The InChIKey is YFFFEUMEBQMUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2/c1-4-6-7-8-9-11-21-12-13(18-15(21)17-10-5-2)20(3)16(23)19-14(12)22/h5,12-13H,2,4,6-11H2,1,3H3,(H,17,18)(H,19,22,23).
What are the key properties of 7-heptyl-3-methyl-8-prop-2-enylimino-5,9-dihydro-4H-purine-2,6-dione?
7-heptyl-3-methyl-8-prop-2-enylimino-5,9-dihydro-4H-purine-2,6-dione has a molecular weight of 321.43 g/mol, XLogP of 1.28, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-heptyl-3-methyl-8-prop-2-enylimino-5,9-dihydro-4H-purine-2,6-dione is sourced from PubChem (CID 137263539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).