[4-chloro-6-(propan-2-yl)pyrimidin-2-yl]methanamine

• ChemBase ID: 803814
• Molecular Formular: C8H12ClN3
• Molecular Mass: 185.65398
• Monoisotopic Mass: 185.07197508
• SMILES: C(N)c1nc(cc(n1)C(C)C)Cl
• Canonical SMILES: NCc1nc(cc(n1)Cl)C(C)C
• InChI: InChI=1S/C8H12ClN3/c1-5(2)6-3-7(9)12-8(4-10)11-6/h3,5H,4,10H2,1-2H3
• InChIKey: CMERVYCQHVZTKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-chloro-6-(propan-2-yl)pyrimidin-2-yl]methanamine
• IUPAC Traditional name: (4-chloro-6-isopropylpyrimidin-2-yl)methanamine
• Synonyms: (4-CHLORO-6-ISOPROPYLPYRIMIDIN-2-YL)METHANAMINE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.27097857
• LogD (pH = 7.4): 1.4149824
• Log P: 1.8891767
• Molar Refractivity: 50.3654 cm^3
• Polarizability: 19.292437 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%