1-[(2-hydroxyethoxy)methyl]-5-(phenylsulfanyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 4527
• Molecular Formular: C13H14N2O4S
• Molecular Mass: 294.32626
• Monoisotopic Mass: 294.06742794
• SMILES: OCCOCn1c(=O)[nH]c(=O)c(c1)Sc1ccccc1
• Canonical SMILES: OCCOCn1cc(Sc2ccccc2)c(=O)[nH]c1=O
• InChI: InChI=1S/C13H14N2O4S/c16-6-7-19-9-15-8-11(12(17)14-13(15)18)20-10-4-2-1-3-5-10/h1-5,8,16H,6-7,9H2,(H,14,17,18)
• InChIKey: YWJXYUXIPSIOGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-hydroxyethoxy)methyl]-5-(phenylsulfanyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-[(2-hydroxyethoxy)methyl]-5-(phenylsulfanyl)-3H-pyrimidine-2,4-dione
• Synonyms: 1-((2-HYDROXYETHOXY)METHYL)-5-(PHENYLTHIO)PYRIMIDINE-2,4(1H,3H)-DIONE

Database IDs

• PubChem SID: 99443343; 160967959
• PubChem CID: 4369475

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.467307
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.77294487
• LogD (pH = 7.4): 0.76932997
• Log P: 0.7729912
• Molar Refractivity: 75.6819 cm^3
• Polarizability: 29.092829 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.14
• LOG S: -2.96
• Solubility (Water): 3.22e-01 g/l

DETAILS

DrugBank - DB06872

Drug information: experimental