5-acetyl-6-amino-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 72326
• Molecular Formular: C8H11N3O3
• Molecular Mass: 197.19124
• Monoisotopic Mass: 197.08004123
• SMILES: n1(c(=O)n(c(c(c1=O)C(=O)C)N)C)C
• Canonical SMILES: CC(=O)c1c(N)n(C)c(=O)n(c1=O)C
• InChI: InChI=1S/C8H11N3O3/c1-4(12)5-6(9)10(2)8(14)11(3)7(5)13/h9H2,1-3H3
• InChIKey: UIIVTPCAYOUSLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-6-amino-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-acetyl-6-amino-1,3-dimethylpyrimidine-2,4-dione
• Synonyms: 5-Acetyl-6-amino-1,3-dimethylpyrimidine-2,4(1H,3H)-dione

Database IDs

• PubChem SID: 162104282
• PubChem CID: 320023

CALCULATED PROPERTIES

• Acid pKa: 17.974012
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.99236214
• LogD (pH = 7.4): -0.99227077
• Log P: -0.9922696
• Molar Refractivity: 58.3241 cm^3
• Polarizability: 18.25164 Å^3
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT