1-ethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 88954
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: n1(c(=O)[nH]c(=O)cc1)CC
• Canonical SMILES: CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C6H8N2O2/c1-2-8-4-3-5(9)7-6(8)10/h3-4H,2H2,1H3,(H,7,9,10)
• InChIKey: KPLDRYODCDLNHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-ethyl-3H-pyrimidine-2,4-dione
• Synonyms: 1-Ethylpyrimidine-2,4(1H,3H)-dione; 1-Ethyluracil; 1-ethylpyrimidine-2,4(1H,3H)-dione

Database IDs

• CAS Number: 6490-42-2
• MDL Number: MFCD00136723
• PubChem SID: 162075840
• PubChem CID: 4183135

CALCULATED PROPERTIES

• Acid pKa: 10.063256
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.27481872
• LogD (pH = 7.4): -0.27573824
• Log P: -0.27480698
• Molar Refractivity: 35.6146 cm^3
• Polarizability: 13.29664 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.671

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95%