4-chloro-6-(propan-2-yloxy)pyrimidin-2-amine

• ChemBase ID: 57482
• Molecular Formular: C7H10ClN3O
• Molecular Mass: 187.6268
• Monoisotopic Mass: 187.05123964
• SMILES: n1c(nc(cc1OC(C)C)Cl)N
• Canonical SMILES: CC(Oc1cc(Cl)nc(n1)N)C
• InChI: InChI=1S/C7H10ClN3O/c1-4(2)12-6-3-5(8)10-7(9)11-6/h3-4H,1-2H3,(H2,9,10,11)
• InChIKey: ARASNEQOASNLGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(propan-2-yloxy)pyrimidin-2-amine
• IUPAC Traditional name: 4-chloro-6-isopropoxypyrimidin-2-amine
• Synonyms: 4-chloro-6-isopropoxy-2-pyrimidinamine; 4-Chloro-6-isopropoxypyrimidin-2-amine

Database IDs

• CAS Number: 89728-45-0
• MDL Number: MFCD13188598
• PubChem SID: 162062245
• PubChem CID: 45791262

CALCULATED PROPERTIES

• Acid pKa: 15.739262
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9330404
• LogD (pH = 7.4): 1.9339747
• Log P: 1.9339867
• Molar Refractivity: 49.1789 cm^3
• Polarizability: 17.88909 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false