1-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanyl-1,4,5,6-tetrahydropyrimidine-4,6-dione

• ChemBase ID: 231515
• Molecular Formular: C14H16N2O4S
• Molecular Mass: 308.35284
• Monoisotopic Mass: 308.083078
• SMILES: N1(C(=NC(=O)CC1=O)S)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCN2C(=O)CC(=O)N=C2S)ccc1OC
• InChI: InChI=1S/C14H16N2O4S/c1-19-10-4-3-9(7-11(10)20-2)5-6-16-13(18)8-12(17)15-14(16)21/h3-4,7H,5-6,8H2,1-2H3,(H,15,17,21)
• InChIKey: MSPRDGVAHUZLIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanyl-1,4,5,6-tetrahydropyrimidine-4,6-dione
• IUPAC Traditional name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanyl-5H-pyrimidine-4,6-dione
• Synonyms: 1-[2-(3,4-Dimethoxy-phenyl)-ethyl]-2-mercapto-1H-pyrimidine-4,6-dione

Database IDs

• MDL Number: MFCD03973122
• PubChem SID: 164287425
• PubChem CID: 2414274

CALCULATED PROPERTIES

• Acid pKa: 6.21562
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4589318
• LogD (pH = 7.4): 0.316249
• Log P: 1.5314399
• Molar Refractivity: 79.6142 cm^3
• Polarizability: 30.832552 Å^3
• Polar Surface Area: 68.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.926

Product Information

• Purity: 95%