1-[(2-hydroxyethoxy)methyl]-5-methyl-6-(phenylsulfanyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 5524
• Molecular Formular: C14H16N2O4S
• Molecular Mass: 308.35284
• Monoisotopic Mass: 308.083078
• SMILES: n1(c(=O)[nH]c(=O)c(c1Sc1ccccc1)C)COCCO
• Canonical SMILES: OCCOCn1c(Sc2ccccc2)c(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C14H16N2O4S/c1-10-12(18)15-14(19)16(9-20-8-7-17)13(10)21-11-5-3-2-4-6-11/h2-6,17H,7-9H2,1H3,(H,15,18,19)
• InChIKey: HDMHBHNRWDNNCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-hydroxyethoxy)methyl]-5-methyl-6-(phenylsulfanyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-[(2-hydroxyethoxy)methyl]-5-methyl-6-(phenylsulfanyl)-3H-pyrimidine-2,4-dione
• Synonyms: 1-(2-HYDROXYETHYLOXYMETHYL)-6-PHENYL THIOTHYMINE

Database IDs

• PubChem SID: 160968952; 99444363
• PubChem CID: 64993

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.88667
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.55133
• LogD (pH = 7.4): 1.5499499
• Log P: 1.5513476
• Molar Refractivity: 89.3501 cm^3
• Polarizability: 30.918684 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.09
• LOG S: -2.8
• Solubility (Water): 4.87e-01 g/l

DETAILS

DrugBank - DB07892

Drug information: experimental