3-ethyl-5,7-dihydro-4H-purine-2,6-dione

C7H10N4O2 — CID 15346966

IUPAC3-ethyl-5,7-dihydro-4H-purine-2,6-dione
SMILESCCN1C(=O)NC(=O)C2NC=NC21
InChIInChI=1S/C7H10N4O2/c1-2-11-5-4(8-3-9-5)6(12)10-7(11)13/h3-5H,2H2,1H3,(H,8,9)(H,10,12,13)
InChIKeyYVTTZMZBIHPBGT-UHFFFAOYSA-N
MW182.18 g/mol
LogP-1.12
Rot. Bonds1

About 3-ethyl-5,7-dihydro-4H-purine-2,6-dione

3-ethyl-5,7-dihydro-4H-purine-2,6-dione (PubChem CID 15346966) has the molecular formula C7H10N4O2 and a molecular weight of 182.18 g/mol. Its IUPAC name is 3-ethyl-5,7-dihydro-4H-purine-2,6-dione.

Molecular Properties

Compound Name3-ethyl-5,7-dihydro-4H-purine-2,6-dione
PubChem CID15346966
Molecular FormulaC7H10N4O2
Molecular Weight182.18 g/mol
Exact Mass182.08
IUPAC Name3-ethyl-5,7-dihydro-4H-purine-2,6-dione
SMILESCCN1C(=O)NC(=O)C2NC=NC21
InChIInChI=1S/C7H10N4O2/c1-2-11-5-4(8-3-9-5)6(12)10-7(11)13/h3-5H,2H2,1H3,(H,8,9)(H,10,12,13)
InChIKeyYVTTZMZBIHPBGT-UHFFFAOYSA-N
XLogP-1.12
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 5-1.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5,7-dihydro-4H-purine-2,6-dione?
The IUPAC name of 3-ethyl-5,7-dihydro-4H-purine-2,6-dione (CID 15346966) is 3-ethyl-5,7-dihydro-4H-purine-2,6-dione.
What is the SMILES notation for 3-ethyl-5,7-dihydro-4H-purine-2,6-dione?
The canonical SMILES for 3-ethyl-5,7-dihydro-4H-purine-2,6-dione is CCN1C(=O)NC(=O)C2NC=NC21.
What is the InChIKey of 3-ethyl-5,7-dihydro-4H-purine-2,6-dione?
The InChIKey is YVTTZMZBIHPBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O2/c1-2-11-5-4(8-3-9-5)6(12)10-7(11)13/h3-5H,2H2,1H3,(H,8,9)(H,10,12,13).
What are the key properties of 3-ethyl-5,7-dihydro-4H-purine-2,6-dione?
3-ethyl-5,7-dihydro-4H-purine-2,6-dione has a molecular weight of 182.18 g/mol, XLogP of -1.12, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5,7-dihydro-4H-purine-2,6-dione is sourced from PubChem (CID 15346966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).