6-chloro-N,N-dimethyl-2-phenylpyrimidin-4-amine

• ChemBase ID: 42883
• Molecular Formular: C12H12ClN3
• Molecular Mass: 233.69678
• Monoisotopic Mass: 233.07197508
• SMILES: n1c(nc(cc1N(C)C)Cl)c1ccccc1
• Canonical SMILES: Clc1nc(nc(c1)N(C)C)c1ccccc1
• InChI: InChI=1S/C12H12ClN3/c1-16(2)11-8-10(13)14-12(15-11)9-6-4-3-5-7-9/h3-8H,1-2H3
• InChIKey: RWXVEFVRLTUGHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N,N-dimethyl-2-phenylpyrimidin-4-amine
• IUPAC Traditional name: 6-chloro-N,N-dimethyl-2-phenylpyrimidin-4-amine
• Synonyms: N-(6-Chloro-2-phenyl-4-pyrimidinyl)-N,N-dimethylamine

Database IDs

• CAS Number: 58514-86-6
• MDL Number: MFCD00697491
• PubChem SID: 162047646
• PubChem CID: 20359884

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.08224
• LogD (pH = 7.4): 4.084402
• Log P: 4.0844293
• Molar Refractivity: 78.7416 cm^3
• Polarizability: 25.564312 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 95 °C; 94-95°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%