2-[(2-methoxyethyl)amino]-4-methylpyrimidine-5-carboxylic acid

• ChemBase ID: 61199
• Molecular Formular: C9H13N3O3
• Molecular Mass: 211.21782
• Monoisotopic Mass: 211.09569129
• SMILES: n1c(ncc(c1C)C(=O)O)NCCOC
• Canonical SMILES: COCCNc1ncc(c(n1)C)C(=O)O
• InChI: InChI=1S/C9H13N3O3/c1-6-7(8(13)14)5-11-9(12-6)10-3-4-15-2/h5H,3-4H2,1-2H3,(H,13,14)(H,10,11,12)
• InChIKey: DRBJFHVZKUEIRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-methoxyethyl)amino]-4-methylpyrimidine-5-carboxylic acid
• IUPAC Traditional name: 2-[(2-methoxyethyl)amino]-4-methylpyrimidine-5-carboxylic acid
• Synonyms: 2-((2-methoxyethyl)amino)-4-methylpyrimidine-5-carboxylic acid; 2-[(2-Methoxyethyl)amino]-4-methylpyrimidine-5-carboxylic acid

Database IDs

• MDL Number: MFCD15201923
• PubChem SID: 162026940
• PubChem CID: 46397634

CALCULATED PROPERTIES

• Acid pKa: 3.9108226
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.826953
• LogD (pH = 7.4): -3.3484888
• Log P: -0.3843404
• Molar Refractivity: 55.7533 cm^3
• Polarizability: 20.09331 Å^3
• Polar Surface Area: 84.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false