4-chloro-5-[(2-chlorophenyl)methyl]-6-methylpyrimidin-2-amine

• ChemBase ID: 16789
• Molecular Formular: C12H11Cl2N3
• Molecular Mass: 268.14184
• Monoisotopic Mass: 267.03300273
• SMILES: c1(Cc2c(cccc2)Cl)c(nc(nc1Cl)N)C
• Canonical SMILES: Nc1nc(C)c(c(n1)Cl)Cc1ccccc1Cl
• InChI: InChI=1S/C12H11Cl2N3/c1-7-9(11(14)17-12(15)16-7)6-8-4-2-3-5-10(8)13/h2-5H,6H2,1H3,(H2,15,16,17)
• InChIKey: NSCOTAAAOVSQLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-[(2-chlorophenyl)methyl]-6-methylpyrimidin-2-amine
• IUPAC Traditional name: 4-chloro-5-[(2-chlorophenyl)methyl]-6-methylpyrimidin-2-amine
• Synonyms: 4-Chloro-5-(2-chloro-benzyl)-6-methyl-pyrimidin-2-ylamine

Database IDs

• MDL Number: MFCD06589799
• PubChem SID: 160980096
• PubChem CID: 3154201

CALCULATED PROPERTIES

• Acid pKa: 16.854818
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5426474
• LogD (pH = 7.4): 3.5509198
• Log P: 3.5510263
• Molar Refractivity: 72.3683 cm^3
• Polarizability: 26.62609 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false