[(4-hydroxypyrimidin-2-yl)methyl]amino 2,2-dimethylpropanoate

• ChemBase ID: 801377
• Molecular Formular: C10H15N3O3
• Molecular Mass: 225.2444
• Monoisotopic Mass: 225.11134136
• SMILES: c1c(nc(nc1)CNOC(=O)C(C)(C)C)O
• Canonical SMILES: Oc1ccnc(n1)CNOC(=O)C(C)(C)C
• InChI: InChI=1S/C10H15N3O3/c1-10(2,3)9(15)16-12-6-7-11-5-4-8(14)13-7/h4-5,12H,6H2,1-3H3,(H,11,13,14)
• InChIKey: QCBODNPXBDAYNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-hydroxypyrimidin-2-yl)methyl]amino 2,2-dimethylpropanoate
• IUPAC Traditional name: [(4-hydroxypyrimidin-2-yl)methyl]amino 2,2-dimethylpropanoate
• Synonyms: 2-(([(2,2-DIMETHYLPROPANOYL)OXY]AMINO)METHYL)PYRIMIDIN-4-OL

CALCULATED PROPERTIES

• Acid pKa: 11.699099
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1242223
• LogD (pH = 7.4): 2.1242428
• Log P: 2.1242645
• Molar Refractivity: 68.1121 cm^3
• Polarizability: 22.535772 Å^3
• Polar Surface Area: 84.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%