2-(aminomethyl)-5-chloro-6-methylpyrimidin-4-ol

• ChemBase ID: 803819
• Molecular Formular: C6H8ClN3O
• Molecular Mass: 173.60022
• Monoisotopic Mass: 173.03558957
• SMILES: C(N)c1nc(c(c(n1)C)Cl)O
• Canonical SMILES: NCc1nc(C)c(c(n1)O)Cl
• InChI: InChI=1S/C6H8ClN3O/c1-3-5(7)6(11)10-4(2-8)9-3/h2,8H2,1H3,(H,9,10,11)
• InChIKey: HNLAYFSLDPNPFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)-5-chloro-6-methylpyrimidin-4-ol
• IUPAC Traditional name: 2-(aminomethyl)-5-chloro-6-methylpyrimidin-4-ol
• Synonyms: (5-CHLORO-4-HYDROXY-6-METHYLPYRIMIDIN-2-YL)METHANAMINE

CALCULATED PROPERTIES

• Acid pKa: 10.599546
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1364356
• LogD (pH = 7.4): 0.4507988
• Log P: 0.75707006
• Molar Refractivity: 42.3971 cm^3
• Polarizability: 16.265728 Å^3
• Polar Surface Area: 72.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%