6-(4-chlorophenyl)pyrimidine-2,4-diamine

• ChemBase ID: 81642
• Molecular Formular: C10H9ClN4
• Molecular Mass: 220.65826
• Monoisotopic Mass: 220.05157399
• SMILES: n1c(nc(cc1N)c1ccc(cc1)Cl)N
• Canonical SMILES: Clc1ccc(cc1)c1cc(N)nc(n1)N
• InChI: InChI=1S/C10H9ClN4/c11-7-3-1-6(2-4-7)8-5-9(12)15-10(13)14-8/h1-5H,(H4,12,13,14,15)
• InChIKey: RGQMMCAWKASJGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-chlorophenyl)pyrimidine-2,4-diamine
• IUPAC Traditional name: 6-(4-chlorophenyl)pyrimidine-2,4-diamine
• Synonyms: 6-(4-chlorophenyl)pyrimidine-2,4-diamine

Database IDs

• CAS Number: 175137-09-4
• MDL Number: MFCD00068134
• PubChem SID: 162068761
• PubChem CID: 2777563

CALCULATED PROPERTIES

• Acid pKa: 16.792732
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8568677
• LogD (pH = 7.4): 2.1293864
• Log P: 2.3022475
• Molar Refractivity: 61.9516 cm^3
• Polarizability: 23.621553 Å^3
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true