4-methyl-6-(propan-2-yl)-1,3,5-triazin-2-amine

• ChemBase ID: 272388
• Molecular Formular: C7H12N4
• Molecular Mass: 152.19698
• Monoisotopic Mass: 152.1061964
• SMILES: n1c(nc(nc1N)C)C(C)C
• Canonical SMILES: Cc1nc(N)nc(n1)C(C)C
• InChI: InChI=1S/C7H12N4/c1-4(2)6-9-5(3)10-7(8)11-6/h4H,1-3H3,(H2,8,9,10,11)
• InChIKey: FSXYDLJFFPKKKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-6-(propan-2-yl)-1,3,5-triazin-2-amine
• IUPAC Traditional name: 4-isopropyl-6-methyl-1,3,5-triazin-2-amine
• Synonyms: 4-methyl-6-(propan-2-yl)-1,3,5-triazin-2-amine

Database IDs

• MDL Number: MFCD18380673
• PubChem SID: 164328298
• PubChem CID: 45092657

CALCULATED PROPERTIES

• Acid pKa: 16.007849
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6645709
• LogD (pH = 7.4): 1.8969026
• Log P: 1.9008434
• Molar Refractivity: 45.6182 cm^3
• Polarizability: 16.010536 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.769

Product Information

• Purity: 95%