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

• ChemBase ID: 5085
• Molecular Formular: C14H16N2O4
• Molecular Mass: 276.28784
• Monoisotopic Mass: 276.111007
• SMILES: OCCOCn1c(=O)[nH]c(=O)c(c1)Cc1ccccc1
• Canonical SMILES: OCCOCn1cc(Cc2ccccc2)c(=O)[nH]c1=O
• InChI: InChI=1S/C14H16N2O4/c17-6-7-20-10-16-9-12(13(18)15-14(16)19)8-11-4-2-1-3-5-11/h1-5,9,17H,6-8,10H2,(H,15,18,19)
• InChIKey: SPJAGILXQBHHSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 99443908; 160968516
• PubChem CID: 54929

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.948787
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.71531636
• LogD (pH = 7.4): 0.7141199
• Log P: 0.7153316
• Molar Refractivity: 72.0644 cm^3
• Polarizability: 27.862438 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.48
• LOG S: -2.53
• Solubility (Water): 8.18e-01 g/l

DETAILS

DrugBank - DB07437

Drug information: experimental