5-chloro-2-methyl-6-(methylamino)pyrimidin-4-ol

• ChemBase ID: 42964
• Molecular Formular: C6H8ClN3O
• Molecular Mass: 173.60022
• Monoisotopic Mass: 173.03558957
• SMILES: c1(c(nc(nc1O)C)NC)Cl
• Canonical SMILES: CNc1nc(C)nc(c1Cl)O
• InChI: InChI=1S/C6H8ClN3O/c1-3-9-5(8-2)4(7)6(11)10-3/h1-2H3,(H2,8,9,10,11)
• InChIKey: FPUJEDDCQYWKHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-methyl-6-(methylamino)pyrimidin-4-ol
• IUPAC Traditional name: 5-chloro-2-methyl-6-(methylamino)pyrimidin-4-ol
• Synonyms: 5-Chloro-2-methyl-6-(methylamino)pyrimidin-4-ol; 5-Chloro-N,2-dimethyl-6-hydroxypyrimidin-4-amine; 5-Chloro-4-hydroxy-2-methyl-6-(methylamino)pyrimidine; 5-Chloro-2-methyl-6-(methylamino)-4-pyrimidinol

Database IDs

• MDL Number: MFCD12025847
• PubChem SID: 162047727
• PubChem CID: 40148037

CALCULATED PROPERTIES

• Acid pKa: 11.063614
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6487204
• LogD (pH = 7.4): 1.6487302
• Log P: 1.6488231
• Molar Refractivity: 44.9532 cm^3
• Polarizability: 15.905585 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 254 - 256 °C; 254-256°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%