2-[(1,3-benzoxazol-2-yl)amino]-6-(methoxymethyl)-1,4-dihydropyrimidin-4-one

• ChemBase ID: 190680
• Molecular Formular: C13H12N4O3
• Molecular Mass: 272.25938
• Monoisotopic Mass: 272.09094026
• SMILES: c1(nc(=O)cc([nH]1)COC)Nc1nc2c(o1)cccc2
• Canonical SMILES: COCc1cc(=O)nc([nH]1)Nc1nc2c(o1)cccc2
• InChI: InChI=1S/C13H12N4O3/c1-19-7-8-6-11(18)16-12(14-8)17-13-15-9-4-2-3-5-10(9)20-13/h2-6H,7H2,1H3,(H2,14,15,16,17,18)
• InChIKey: LMCQRYZQZNPWBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1,3-benzoxazol-2-yl)amino]-6-(methoxymethyl)-1,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-(1,3-benzoxazol-2-ylamino)-6-(methoxymethyl)-1H-pyrimidin-4-one

Database IDs

• PubChem SID: 164246590
• PubChem CID: 659163

CALCULATED PROPERTIES

• Acid pKa: 7.0776596
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.87644035
• LogD (pH = 7.4): 0.4692186
• Log P: 0.88677055
• Molar Refractivity: 72.5339 cm^3
• Polarizability: 27.688995 Å^3
• Polar Surface Area: 88.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds