4-methyl-2-[(2-phenylethyl)amino]pyrimidine-5-carboxylic acid

• ChemBase ID: 61073
• Molecular Formular: C14H15N3O2
• Molecular Mass: 257.2878
• Monoisotopic Mass: 257.11642674
• SMILES: c1(c(nc(nc1)NCCc1ccccc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cnc(nc1C)NCCc1ccccc1
• InChI: InChI=1S/C14H15N3O2/c1-10-12(13(18)19)9-16-14(17-10)15-8-7-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,18,19)(H,15,16,17)
• InChIKey: AAHPUMDXJGMDPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-[(2-phenylethyl)amino]pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 4-methyl-2-[(2-phenylethyl)amino]pyrimidine-5-carboxylic acid
• Synonyms: 4-methyl-2-(phenethylamino)pyrimidine-5-carboxylic acid; 4-Methyl-2-[(2-phenylethyl)amino]pyrimidine-5-carboxylic acid

Database IDs

• MDL Number: MFCD15194783
• PubChem SID: 162026814
• PubChem CID: 46397633

CALCULATED PROPERTIES

• Acid pKa: 3.917815
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.23348074
• LogD (pH = 7.4): -1.2881664
• Log P: 1.6673166
• Molar Refractivity: 74.0774 cm^3
• Polarizability: 26.981033 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false