3,6-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 309996
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: n1(c(=O)[nH]c(cc1=O)C)C
• Canonical SMILES: Cc1cc(=O)n(c(=O)[nH]1)C
• InChI: InChI=1S/C6H8N2O2/c1-4-3-5(9)8(2)6(10)7-4/h3H,1-2H3,(H,7,10)
• InChIKey: CFADSIBRSRZBQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 3,6-dimethyl-1H-pyrimidine-2,4-dione
• Synonyms: 3,6-dimethyl-2,4(1H,3H)-pyrimidinedione

Database IDs

• CAS Number: 19674-60-3
• MDL Number: MFCD03789031

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.42954358
• LogD (pH = 7.4): -0.4296503
• Log P: -0.4295422
• Molar Refractivity: 36.6851 cm^3
• Polarizability: 13.29664 Å^3
• Polar Surface Area: 49.41 Å^2