2,5-diethyl-1H-pyrimidine-4,6-dione

C8H12N2O2 — CID 58730533

IUPAC2,5-diethyl-1H-pyrimidine-4,6-dione
SMILESCCC1=NC(=O)C(CC)C(=O)N1
InChIInChI=1S/C8H12N2O2/c1-3-5-7(11)9-6(4-2)10-8(5)12/h5H,3-4H2,1-2H3,(H,9,10,11,12)
InChIKeyHHCJEXJSTDCUJV-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.48
Rot. Bonds2

About 2,5-diethyl-1H-pyrimidine-4,6-dione

2,5-diethyl-1H-pyrimidine-4,6-dione (PubChem CID 58730533) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 2,5-diethyl-1H-pyrimidine-4,6-dione.

Molecular Properties

Compound Name2,5-diethyl-1H-pyrimidine-4,6-dione
PubChem CID58730533
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name2,5-diethyl-1H-pyrimidine-4,6-dione
SMILESCCC1=NC(=O)C(CC)C(=O)N1
InChIInChI=1S/C8H12N2O2/c1-3-5-7(11)9-6(4-2)10-8(5)12/h5H,3-4H2,1-2H3,(H,9,10,11,12)
InChIKeyHHCJEXJSTDCUJV-UHFFFAOYSA-N
XLogP0.48
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-diethyl-1H-pyrimidine-4,6-dione?
The IUPAC name of 2,5-diethyl-1H-pyrimidine-4,6-dione (CID 58730533) is 2,5-diethyl-1H-pyrimidine-4,6-dione.
What is the SMILES notation for 2,5-diethyl-1H-pyrimidine-4,6-dione?
The canonical SMILES for 2,5-diethyl-1H-pyrimidine-4,6-dione is CCC1=NC(=O)C(CC)C(=O)N1.
What is the InChIKey of 2,5-diethyl-1H-pyrimidine-4,6-dione?
The InChIKey is HHCJEXJSTDCUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-3-5-7(11)9-6(4-2)10-8(5)12/h5H,3-4H2,1-2H3,(H,9,10,11,12).
What are the key properties of 2,5-diethyl-1H-pyrimidine-4,6-dione?
2,5-diethyl-1H-pyrimidine-4,6-dione has a molecular weight of 168.20 g/mol, XLogP of 0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diethyl-1H-pyrimidine-4,6-dione is sourced from PubChem (CID 58730533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).