(2S)-2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylbutanenitrile

• ChemBase ID: 5195
• Molecular Formular: C10H15ClN6
• Molecular Mass: 254.7193
• Monoisotopic Mass: 254.10467219
• SMILES: n1c(Cl)nc(nc1NCC)N[C@](C#N)(CC)C
• Canonical SMILES: CCNc1nc(nc(n1)Cl)N[C@](C#N)(CC)C
• InChI: InChI=1S/C10H15ClN6/c1-4-10(3,6-12)17-9-15-7(11)14-8(16-9)13-5-2/h4-5H2,1-3H3,(H2,13,14,15,16,17)/t10-/m0/s1
• InChIKey: IUCVBFHDSFSEIK-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylbutanenitrile
• IUPAC Traditional name: (2S)-2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylbutanenitrile
• Synonyms: 2-CHLORO-4-ETHYLAMINO-6-(S(-)-2'-CYANO-4-BUTYLAMINO)-1,3,5-TRIAZINE

Database IDs

• PubChem SID: 160968625; 99444022
• PubChem CID: 449582

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.398683
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.4842029
• LogD (pH = 7.4): 2.4842033
• Log P: 2.4842033
• Molar Refractivity: 71.8435 cm^3
• Polarizability: 24.737846 Å^3
• Polar Surface Area: 86.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.57
• LOG S: -2.93
• Solubility (Water): 2.96e-01 g/l

DETAILS

DrugBank - DB07551

Drug information: experimental