1-ethylpurine-2,6-dione

C7H6N4O2 — CID 73200787

IUPAC1-ethylpurine-2,6-dione
SMILESCCN1C(=O)N=C2N=CN=C2C1=O
InChIInChI=1S/C7H6N4O2/c1-2-11-6(12)4-5(9-3-8-4)10-7(11)13/h3H,2H2,1H3
InChIKeyDTVGPHRCNCIOCX-UHFFFAOYSA-N
MW178.15 g/mol
LogP-0.15
Rot. Bonds1

About 1-ethylpurine-2,6-dione

1-ethylpurine-2,6-dione (PubChem CID 73200787) has the molecular formula C7H6N4O2 and a molecular weight of 178.15 g/mol. Its IUPAC name is 1-ethylpurine-2,6-dione.

Molecular Properties

Compound Name1-ethylpurine-2,6-dione
PubChem CID73200787
Molecular FormulaC7H6N4O2
Molecular Weight178.15 g/mol
Exact Mass178.05
IUPAC Name1-ethylpurine-2,6-dione
SMILESCCN1C(=O)N=C2N=CN=C2C1=O
InChIInChI=1S/C7H6N4O2/c1-2-11-6(12)4-5(9-3-8-4)10-7(11)13/h3H,2H2,1H3
InChIKeyDTVGPHRCNCIOCX-UHFFFAOYSA-N
XLogP-0.15
TPSA74.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.15
LogP ≤ 5-0.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Dimethyl-1h-purine-2,6-dione
CID 18755286
1,3-Dimethylpurine-2,6,8-trione
CID 14754220
Dimethyldichlorhypoxanthin
CID 129637963
Trimethylhypoxanthin
CID 129646145
1,3-dimethyl-4H-purine-2,6-dione
CID 8525
1-Methylpurine-2,6-dione
CID 9942236
1,8-Dipropylpurine-2,6-dione
CID 18936627
1-(2-Oxopropyl)purine-2,6-dione
CID 21663893
9-Methylpurine-2,6,8-trione
CID 53249617
1-Nonylpurine-2,6-dione
CID 68921284
1-Propylpurine-2,6-dione
CID 70421029
1,8-Dimethylpurine-2,6-dione;hydrochloride
CID 139636572

Frequently Asked Questions

What is the IUPAC name of 1-ethylpurine-2,6-dione?
The IUPAC name of 1-ethylpurine-2,6-dione (CID 73200787) is 1-ethylpurine-2,6-dione.
What is the SMILES notation for 1-ethylpurine-2,6-dione?
The canonical SMILES for 1-ethylpurine-2,6-dione is CCN1C(=O)N=C2N=CN=C2C1=O.
What is the InChIKey of 1-ethylpurine-2,6-dione?
The InChIKey is DTVGPHRCNCIOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O2/c1-2-11-6(12)4-5(9-3-8-4)10-7(11)13/h3H,2H2,1H3.
What are the key properties of 1-ethylpurine-2,6-dione?
1-ethylpurine-2,6-dione has a molecular weight of 178.15 g/mol, XLogP of -0.15, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylpurine-2,6-dione is sourced from PubChem (CID 73200787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).