4-(4-chlorophenyl)pyrimidin-2-amine

• ChemBase ID: 59578
• Molecular Formular: C10H8ClN3
• Molecular Mass: 205.64362
• Monoisotopic Mass: 205.04067495
• SMILES: n1c(nccc1c1ccc(cc1)Cl)N
• Canonical SMILES: Clc1ccc(cc1)c1ccnc(n1)N
• InChI: InChI=1S/C10H8ClN3/c11-8-3-1-7(2-4-8)9-5-6-13-10(12)14-9/h1-6H,(H2,12,13,14)
• InChIKey: UQCSUXUZDAATNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)pyrimidin-2-amine
• IUPAC Traditional name: 4-(4-chlorophenyl)pyrimidin-2-amine
• Synonyms: 4-(4-Chlorophenyl)pyrimidin-2-amine; 2-Amino-4-(4-chlorophenyl)pyrimidine; 4-(4-Chlorophenyl)pyrimidin-2-amine

Database IDs

• MDL Number: MFCD00665913
• PubChem SID: 162064341
• PubChem CID: 1492130

CALCULATED PROPERTIES

• Acid pKa: 16.540394
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5190415
• LogD (pH = 7.4): 2.5364885
• Log P: 2.536716
• Molar Refractivity: 56.9377 cm^3
• Polarizability: 22.49013 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false