2-chloro-N-methylpyrimidin-4-amine

• ChemBase ID: 78319
• Molecular Formular: C5H6ClN3
• Molecular Mass: 143.57424
• Monoisotopic Mass: 143.02502489
• SMILES: n1c(nc(cc1)NC)Cl
• Canonical SMILES: CNc1ccnc(n1)Cl
• InChI: InChI=1S/C5H6ClN3/c1-7-4-2-3-8-5(6)9-4/h2-3H,1H3,(H,7,8,9)
• InChIKey: WJNSNVIQHYHUHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-methylpyrimidin-4-amine
• IUPAC Traditional name: 2-chloro-N-methylpyrimidin-4-amine
• Synonyms: 2-Chloro-N-methylpyrimidin-4-amine; 2-Chloro-4-(methylamino)pyrimidine; 2-chloro-N-methylpyrimidin-4-amine

Database IDs

• CAS Number: 66131-68-8
• MDL Number: MFCD09055368
• PubChem SID: 162043088
• PubChem CID: 13758004

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0248414
• LogD (pH = 7.4): 1.0255129
• Log P: 1.0255215
• Molar Refractivity: 38.7282 cm^3
• Polarizability: 13.560789 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%