8-ethylimino-1,3-dimethylpurine-2,6-dione

C9H11N5O2 — CID 167996775

IUPAC8-ethylimino-1,3-dimethylpurine-2,6-dione
SMILESCC/N=C1\N=c2c(=O)n(C)c(=O)n(C)c2=N1
InChIInChI=1S/C9H11N5O2/c1-4-10-8-11-5-6(12-8)13(2)9(16)14(3)7(5)15/h4H2,1-3H3/b10-8+
InChIKeyUVJSBGZBVMZOKI-CSKARUKUSA-N
MW221.22 g/mol
LogP-2.29
Rot. Bonds1

About 8-ethylimino-1,3-dimethylpurine-2,6-dione

8-ethylimino-1,3-dimethylpurine-2,6-dione (PubChem CID 167996775) has the molecular formula C9H11N5O2 and a molecular weight of 221.22 g/mol. Its IUPAC name is 8-ethylimino-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-ethylimino-1,3-dimethylpurine-2,6-dione
PubChem CID167996775
Molecular FormulaC9H11N5O2
Molecular Weight221.22 g/mol
Exact Mass221.09
IUPAC Name8-ethylimino-1,3-dimethylpurine-2,6-dione
SMILESCC/N=C1\N=c2c(=O)n(C)c(=O)n(C)c2=N1
InChIInChI=1S/C9H11N5O2/c1-4-10-8-11-5-6(12-8)13(2)9(16)14(3)7(5)15/h4H2,1-3H3/b10-8+
InChIKeyUVJSBGZBVMZOKI-CSKARUKUSA-N
XLogP-2.29
TPSA81.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 5-2.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1',3'-dimethylspiro[cyclohexane-1,8'-purine]-2',6'(1'H,3'H)-dione
CID 619179
3H-Pyrimido(5,4-c)(1,2,5)oxadiazine-6,8(5H,7H)-dione, 3,3,5,7-tetramethyl-
CID 201030
3-Ethyl-3,5,7-trimethyl-3,5-dihydro-pyrimido[5,4-c][1,2,5]oxadiazine-6,8-dione
CID 3118971
1-methyl-3-(2-methylpropyl)-8H-purine-2,6-dione
CID 23586066
Xanthine, 1,3,8,8-tetramethyl-
CID 120343
Dimethyl-1h-purine-2,6-dione
CID 18755286
1.3.4-Trimethylxanthin
CID 89710147
Dimethylpropargylxanthine
CID 129675655
1,3,4,9-Tetramethylpurine-2,6,8-trione
CID 67546830
1,3-Dimethylpurine-2,6,8-trione
CID 14754220
Theophylline-8-thione
CID 78205811
Dimethylpropylxanthine
CID 129735825

Frequently Asked Questions

What is the IUPAC name of 8-ethylimino-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-ethylimino-1,3-dimethylpurine-2,6-dione (CID 167996775) is 8-ethylimino-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-ethylimino-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-ethylimino-1,3-dimethylpurine-2,6-dione is CC/N=C1\N=c2c(=O)n(C)c(=O)n(C)c2=N1.
What is the InChIKey of 8-ethylimino-1,3-dimethylpurine-2,6-dione?
The InChIKey is UVJSBGZBVMZOKI-CSKARUKUSA-N. The full InChI is InChI=1S/C9H11N5O2/c1-4-10-8-11-5-6(12-8)13(2)9(16)14(3)7(5)15/h4H2,1-3H3/b10-8+.
What are the key properties of 8-ethylimino-1,3-dimethylpurine-2,6-dione?
8-ethylimino-1,3-dimethylpurine-2,6-dione has a molecular weight of 221.22 g/mol, XLogP of -2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethylimino-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 167996775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).