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

• ChemBase ID: 155230
• Molecular Formular: C5H6N2O2
• Molecular Mass: 126.11334
• Monoisotopic Mass: 126.04292744
• SMILES: Cn1c(=O)cc[nH]c1=O
• Canonical SMILES: O=c1cc[nH]c(=O)n1C
• InChI: InChI=1S/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9)
• InChIKey: VPLZGVOSFFCKFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 3-methyluracil
• Synonyms: 3-MeU; 3-Methyluracil

Database IDs

• CAS Number: 608-34-4
• MDL Number: MFCD00038014
• PubChem SID: 162249368; 24897099
• PubChem CID: 79066

CALCULATED PROPERTIES

• Acid pKa: 10.846101
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6316169
• LogD (pH = 7.4): -0.63176864
• Log P: -0.6316149
• Molar Refractivity: 30.866 cm^3
• Polarizability: 11.478342 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 40
• Safety Statements: 22-36
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H351
• GHS Precautionary statements: P281
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C5H6N2O2

DETAILS

Sigma Aldrich - M6631

Application
3-Methyluracil (3-MeU) is used along with other methyl-pyrimidines to study relative physical chemical parameters.