methyl 2-(5-aminopyrimidin-2-yl)acetate

• ChemBase ID: 803771
• Molecular Formular: C7H9N3O2
• Molecular Mass: 167.16526
• Monoisotopic Mass: 167.06947654
• SMILES: O(C(=O)Cc1ncc(cn1)N)C
• Canonical SMILES: COC(=O)Cc1ncc(cn1)N
• InChI: InChI=1S/C7H9N3O2/c1-12-7(11)2-6-9-3-5(8)4-10-6/h3-4H,2,8H2,1H3
• InChIKey: ZMGHKCBBJMLSMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(5-aminopyrimidin-2-yl)acetate
• IUPAC Traditional name: methyl 2-(5-aminopyrimidin-2-yl)acetate
• Synonyms: METHYL (5-AMINOPYRIMIDIN-2-YL)ACETATE

Database IDs

• CAS Number: 944902-49-2

CALCULATED PROPERTIES

• Acid pKa: 19.927374
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.30766627
• LogD (pH = 7.4): -0.30764806
• Log P: -0.30764782
• Molar Refractivity: 43.1603 cm^3
• Polarizability: 16.032784 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%