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

• ChemBase ID: 121388
• Molecular Formular: C11H12ClN5O
• Molecular Mass: 265.69888
• Monoisotopic Mass: 265.07303771
• SMILES: c1(nc(nc(n1)CCl)N)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Nc1nc(N)nc(n1)CCl
• InChI: InChI=1S/C11H12ClN5O/c1-18-8-4-2-7(3-5-8)14-11-16-9(6-12)15-10(13)17-11/h2-5H,6H2,1H3,(H3,13,14,15,16,17)
• InChIKey: WNMJRAUNFFYVKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215741
• PubChem CID: 931904

CALCULATED PROPERTIES

• Acid pKa: 13.200972
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.457525
• LogD (pH = 7.4): 2.4626286
• Log P: 2.462695
• Molar Refractivity: 71.441 cm^3
• Polarizability: 25.759377 Å^3
• Polar Surface Area: 85.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true