5-{[3-(benzyloxy)phenyl]methyl}-1-[(2-hydroxyethoxy)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 4528
• Molecular Formular: C21H22N2O5
• Molecular Mass: 382.40978
• Monoisotopic Mass: 382.15287181
• SMILES: OCCOCn1c(=O)[nH]c(=O)c(c1)Cc1cccc(c1)OCc1ccccc1
• Canonical SMILES: OCCOCn1cc(Cc2cccc(c2)OCc2ccccc2)c(=O)[nH]c1=O
• InChI: InChI=1S/C21H22N2O5/c24-9-10-27-15-23-13-18(20(25)22-21(23)26)11-17-7-4-8-19(12-17)28-14-16-5-2-1-3-6-16/h1-8,12-13,24H,9-11,14-15H2,(H,22,25,26)
• InChIKey: CSXNPJKDZKLDET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(benzyloxy)phenyl]methyl}-1-[(2-hydroxyethoxy)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-{[3-(benzyloxy)phenyl]methyl}-1-[(2-hydroxyethoxy)methyl]-3H-pyrimidine-2,4-dione
• Synonyms: 1-((2-HYDROXYETHOXY)METHYL)-5-(3-(BENZYLOXY)BENZYL)PYRIMIDINE-2,4(1H,3H)-DIONE

Database IDs

• PubChem SID: 160967960; 99443344
• PubChem CID: 134111

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.948784
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.282118
• LogD (pH = 7.4): 2.2809217
• Log P: 2.2821336
• Molar Refractivity: 103.1402 cm^3
• Polarizability: 39.94375 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.04
• LOG S: -4.8
• Solubility (Water): 6.09e-03 g/l

DETAILS

DrugBank - DB06873

Drug information: experimental