1,5-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 133877
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: Cc1cn(c(=O)[nH]c1=O)C
• Canonical SMILES: Cc1cn(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C6H8N2O2/c1-4-3-8(2)6(10)7-5(4)9/h3H,1-2H3,(H,7,9,10)
• InChIKey: GKMIDMKPBOUSBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1,5-dimethyl-3H-pyrimidine-2,4-dione
• Synonyms: 1-MethylH; 1MT; 2,4-Dihydroxy-1,5-dimethylpyrimidine; 1-Methylthymine

Database IDs

• CAS Number: 4160-72-9
• MDL Number: MFCD00047494
• PubChem SID: 24897172; 162228154
• PubChem CID: 95961

CALCULATED PROPERTIES

• Acid pKa: 10.023827
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.2360773
• LogD (pH = 7.4): -0.2370841
• Log P: -0.23606445
• Molar Refractivity: 35.2231 cm^3
• Polarizability: 13.29664 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

DETAILS

Sigma Aldrich - M7636

Application
1-Methylthymine (1MT) is used in studies of electronic and vibrational spectra, tautomer stabilization using PtII complexes, the "dark state" of isolated 1MT, and AT-analog base pairing.