4-(2,6-dichloropyridin-4-yl)-6-(methylsulfanyl)-1,3,5-triazin-2-amine

• ChemBase ID: 84438
• Molecular Formular: C9H7Cl2N5S
• Molecular Mass: 288.15638
• Monoisotopic Mass: 286.97992161
• SMILES: n1c(nc(nc1SC)N)c1cc(nc(c1)Cl)Cl
• Canonical SMILES: CSc1nc(N)nc(n1)c1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C9H7Cl2N5S/c1-17-9-15-7(14-8(12)16-9)4-2-5(10)13-6(11)3-4/h2-3H,1H3,(H2,12,14,15,16)
• InChIKey: OMFPHHXAIVPPOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,6-dichloropyridin-4-yl)-6-(methylsulfanyl)-1,3,5-triazin-2-amine
• IUPAC Traditional name: 4-(2,6-dichloropyridin-4-yl)-6-(methylsulfanyl)-1,3,5-triazin-2-amine
• Synonyms: 4-(2,6-dichloro-4-pyridyl)-6-(methylthio)-1,3,5-triazin-2-amine

Database IDs

• CAS Number: 175276-44-5
• MDL Number: MFCD00052776
• PubChem SID: 162071554
• PubChem CID: 2782093

CALCULATED PROPERTIES

• Acid pKa: 15.463841
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7623599
• LogD (pH = 7.4): 3.7644806
• Log P: 3.7645078
• Molar Refractivity: 84.8593 cm^3
• Polarizability: 27.039122 Å^3
• Polar Surface Area: 77.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true