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

• ChemBase ID: 16790
• Molecular Formular: C12H11Cl2N3
• Molecular Mass: 268.14184
• Monoisotopic Mass: 267.03300273
• SMILES: c1(Cc2ccc(cc2)Cl)c(nc(nc1Cl)N)C
• Canonical SMILES: Clc1ccc(cc1)Cc1c(C)nc(nc1Cl)N
• InChI: InChI=1S/C12H11Cl2N3/c1-7-10(11(14)17-12(15)16-7)6-8-2-4-9(13)5-3-8/h2-5H,6H2,1H3,(H2,15,16,17)
• InChIKey: OAXALGRMTBXDGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06589800
• PubChem SID: 160980097
• PubChem CID: 3154202

CALCULATED PROPERTIES

• Acid pKa: 16.885845
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.542531
• LogD (pH = 7.4): 3.5509183
• Log P: 3.5510263
• Molar Refractivity: 72.3683 cm^3
• Polarizability: 26.622578 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