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

• ChemBase ID: 115916
• Molecular Formular: C9H10N4O3S
• Molecular Mass: 254.2657
• Monoisotopic Mass: 254.0473612
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CCc1oc(nn1)S
• Canonical SMILES: Sc1nnc(o1)CCc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C9H10N4O3S/c1-4-5(7(14)11-8(15)10-4)2-3-6-12-13-9(17)16-6/h2-3H2,1H3,(H,13,17)(H2,10,11,14,15)
• InChIKey: GDCUVCXZDRCQDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-5-[2-(5-sulfanyl-1,3,4-oxadiazol-2-yl)ethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-methyl-5-[2-(5-sulfanyl-1,3,4-oxadiazol-2-yl)ethyl]-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-[2-(5-mercapto-1,3,4-oxadiazol-2-yl)ethyl]-6-methylpyrimidine-2,4(1H,3H)-dione

Database IDs

• MDL Number: MFCD17015115
• PubChem SID: 162100853
• PubChem CID: 52903612

CALCULATED PROPERTIES

• Acid pKa: 6.000951
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.7301543
• LogD (pH = 7.4): -2.2994354
• Log P: -0.61021906
• Molar Refractivity: 63.2766 cm^3
• Polarizability: 22.96168 Å^3
• Polar Surface Area: 97.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.864

Product Information

• Purity: 95%