2-chloro-N-(propan-2-yl)pyrimidin-4-amine

• ChemBase ID: 308317
• Molecular Formular: C7H10ClN3
• Molecular Mass: 171.6274
• Monoisotopic Mass: 171.05632502
• SMILES: n1c(nccc1NC(C)C)Cl
• Canonical SMILES: CC(Nc1ccnc(n1)Cl)C
• InChI: InChI=1S/C7H10ClN3/c1-5(2)10-6-3-4-9-7(8)11-6/h3-5H,1-2H3,(H,9,10,11)
• InChIKey: LTFNDXISRKPGHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(propan-2-yl)pyrimidin-4-amine
• IUPAC Traditional name: 2-chloro-N-isopropylpyrimidin-4-amine
• Synonyms: 2-chloro-N-isopropyl-4-pyrimidinamine

Database IDs

• CAS Number: 71406-72-9
• MDL Number: MFCD09756901

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7982951
• LogD (pH = 7.4): 1.7988968
• Log P: 1.7989044
• Molar Refractivity: 47.8956 cm^3
• Polarizability: 17.218594 Å^3
• Polar Surface Area: 37.81 Å^2