6-(chloromethyl)-2-N-(2,5-dimethoxyphenyl)-1,3,5-triazine-2,4-diamine

• ChemBase ID: 121615
• Molecular Formular: C12H14ClN5O2
• Molecular Mass: 295.72486
• Monoisotopic Mass: 295.08360239
• SMILES: c1(nc(nc(n1)CCl)N)Nc1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)Nc1nc(N)nc(n1)CCl)OC
• InChI: InChI=1S/C12H14ClN5O2/c1-19-7-3-4-9(20-2)8(5-7)15-12-17-10(6-13)16-11(14)18-12/h3-5H,6H2,1-2H3,(H3,14,15,16,17,18)
• InChIKey: LRMITMUUQVAMMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(chloromethyl)-2-N-(2,5-dimethoxyphenyl)-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 6-(chloromethyl)-2-N-(2,5-dimethoxyphenyl)-1,3,5-triazine-2,4-diamine
• Synonyms: 6-(chloromethyl)-N2-(2,5-dimethoxyphenyl)-1,3,5-triazine-2,4-diamine

Database IDs

• PubChem SID: 162215968
• PubChem CID: 715055

CALCULATED PROPERTIES

• Acid pKa: 10.794276
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.262395
• LogD (pH = 7.4): 2.2663872
• Log P: 2.2666106
• Molar Refractivity: 77.9042 cm^3
• Polarizability: 28.311014 Å^3
• Polar Surface Area: 95.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true