ethyl 2-[2-(cyanoamino)-4-hydroxypyrimidin-5-yl]acetate

• ChemBase ID: 72021
• Molecular Formular: C9H10N4O3
• Molecular Mass: 222.2007
• Monoisotopic Mass: 222.0752902
• SMILES: n1c(c(cnc1NC#N)CC(=O)OCC)O
• Canonical SMILES: CCOC(=O)Cc1cnc(nc1O)NC#N
• InChI: InChI=1S/C9H10N4O3/c1-2-16-7(14)3-6-4-11-9(12-5-10)13-8(6)15/h4H,2-3H2,1H3,(H2,11,12,13,15)
• InChIKey: QCWQKOOAYGSRJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[2-(cyanoamino)-4-hydroxypyrimidin-5-yl]acetate
• IUPAC Traditional name: ethyl 2-[2-(cyanoamino)-4-hydroxypyrimidin-5-yl]acetate
• Synonyms: Ethyl [2-(cyanoamino)-4-hydroxypyrimidin-5-yl]acetate

Database IDs

• PubChem SID: 162104205
• PubChem CID: 56763802

CALCULATED PROPERTIES

• Acid pKa: 10.353714
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.6131527
• LogD (pH = 7.4): 0.6126861
• Log P: 0.6131586
• Molar Refractivity: 56.9407 cm^3
• Polarizability: 20.246822 Å^3
• Polar Surface Area: 108.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT