5-ethyl-6-methyl-2-sulfanyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 115538
• Molecular Formular: C7H10N2OS
• Molecular Mass: 170.2321
• Monoisotopic Mass: 170.05138395
• SMILES: [nH]1c(=O)c(c(nc1S)C)CC
• Canonical SMILES: Cc1nc(S)[nH]c(=O)c1CC
• InChI: InChI=1S/C7H10N2OS/c1-3-5-4(2)8-7(11)9-6(5)10/h3H2,1-2H3,(H2,8,9,10,11)
• InChIKey: UMBJMJGRRXHYBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-6-methyl-2-sulfanyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-ethyl-6-methyl-2-sulfanyl-3H-pyrimidin-4-one
• Synonyms: 5-ethyl-2-mercapto-6-methylpyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD03819405
• PubChem SID: 162100934
• PubChem CID: 1540617

CALCULATED PROPERTIES

• Acid pKa: 6.79561
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.500148
• LogD (pH = 7.4): 0.92955214
• Log P: 1.5200193
• Molar Refractivity: 47.3952 cm^3
• Polarizability: 17.68473 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.145

Product Information

• Purity: 95+%