6-chloro-N-(2-methylpropyl)pyrimidin-4-amine

• ChemBase ID: 49452
• Molecular Formular: C8H12ClN3
• Molecular Mass: 185.65398
• Monoisotopic Mass: 185.07197508
• SMILES: n1c(cc(nc1)Cl)NCC(C)C
• Canonical SMILES: CC(CNc1ncnc(c1)Cl)C
• InChI: InChI=1S/C8H12ClN3/c1-6(2)4-10-8-3-7(9)11-5-12-8/h3,5-6H,4H2,1-2H3,(H,10,11,12)
• InChIKey: PBOXDEVGXRUQJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-(2-methylpropyl)pyrimidin-4-amine
• IUPAC Traditional name: 6-chloro-N-(2-methylpropyl)pyrimidin-4-amine
• Synonyms: 6-Chloro-N-isobutyl-4-pyrimidinamine

Database IDs

• MDL Number: MFCD13562464
• PubChem SID: 162054215
• PubChem CID: 21802602

CALCULATED PROPERTIES

• Acid pKa: 19.873844
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1840847
• LogD (pH = 7.4): 2.1854784
• Log P: 2.185496
• Molar Refractivity: 52.8399 cm^3
• Polarizability: 18.991295 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