N-(butan-2-yl)-6-chloropyrimidin-4-amine

• ChemBase ID: 49426
• Molecular Formular: C8H12ClN3
• Molecular Mass: 185.65398
• Monoisotopic Mass: 185.07197508
• SMILES: c1(ncnc(c1)Cl)NC(CC)C
• Canonical SMILES: CC(Nc1cc(Cl)ncn1)CC
• InChI: InChI=1S/C8H12ClN3/c1-3-6(2)12-8-4-7(9)10-5-11-8/h4-6H,3H2,1-2H3,(H,10,11,12)
• InChIKey: BGOBVPIEXJLMHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(butan-2-yl)-6-chloropyrimidin-4-amine
• IUPAC Traditional name: 6-chloro-N-(sec-butyl)pyrimidin-4-amine
• Synonyms: N-(sec-Butyl)-6-chloro-4-pyrimidinamine

Database IDs

• MDL Number: MFCD13562448
• PubChem SID: 162054189
• PubChem CID: 53410759

CALCULATED PROPERTIES

• Acid pKa: 19.330725
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.235771
• LogD (pH = 7.4): 2.2370815
• Log P: 2.2370985
• Molar Refractivity: 52.7871 cm^3
• Polarizability: 18.991234 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false