5,6-dichloro-2-(4-chlorophenyl)-N,N-diethylpyrimidin-4-amine

• ChemBase ID: 86212
• Molecular Formular: C14H14Cl3N3
• Molecular Mass: 330.64006
• Monoisotopic Mass: 329.0253305
• SMILES: n1c(c(c(nc1c1ccc(cc1)Cl)Cl)Cl)N(CC)CC
• Canonical SMILES: CCN(c1nc(nc(c1Cl)Cl)c1ccc(cc1)Cl)CC
• InChI: InChI=1S/C14H14Cl3N3/c1-3-20(4-2)14-11(16)12(17)18-13(19-14)9-5-7-10(15)8-6-9/h5-8H,3-4H2,1-2H3
• InChIKey: KPYACIZQRCWDGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dichloro-2-(4-chlorophenyl)-N,N-diethylpyrimidin-4-amine
• IUPAC Traditional name: 5,6-dichloro-2-(4-chlorophenyl)-N,N-diethylpyrimidin-4-amine
• Synonyms: N4,N4-diethyl-5,6-dichloro-2-(4-chlorophenyl)pyrimidin-4-amine

Database IDs

• MDL Number: MFCD00662519
• PubChem SID: 162073328
• PubChem CID: 2798019

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.912023
• LogD (pH = 7.4): 5.9123693
• Log P: 5.912374
• Molar Refractivity: 97.8484 cm^3
• Polarizability: 33.070972 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false