6-chloro-4-N-(propan-2-yl)pyrimidine-2,4-diamine

• ChemBase ID: 57485
• Molecular Formular: C7H11ClN4
• Molecular Mass: 186.64204
• Monoisotopic Mass: 186.06722405
• SMILES: n1c(nc(cc1NC(C)C)Cl)N
• Canonical SMILES: CC(Nc1cc(Cl)nc(n1)N)C
• InChI: InChI=1S/C7H11ClN4/c1-4(2)10-6-3-5(8)11-7(9)12-6/h3-4H,1-2H3,(H3,9,10,11,12)
• InChIKey: UCOIYRGMDBGBOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-N-(propan-2-yl)pyrimidine-2,4-diamine
• IUPAC Traditional name: 6-chloro-4-N-isopropylpyrimidine-2,4-diamine
• Synonyms: 6-Chloro-N~4~-isopropylpyrimidine-2,4-diamine; 6-chloro-N~4~-isopropyl-2,4-pyrimidinediamine

Database IDs

• CAS Number: 30182-24-2
• MDL Number: MFCD13188621
• PubChem SID: 162062248
• PubChem CID: 4867467

CALCULATED PROPERTIES

• Acid pKa: 16.399078
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4164971
• LogD (pH = 7.4): 1.5622133
• Log P: 1.564436
• Molar Refractivity: 52.9095 cm^3
• Polarizability: 18.318419 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false