{2-[(6-chloropyrimidin-4-yl)amino]ethyl}dimethylamine

• ChemBase ID: 49582
• Molecular Formular: C8H13ClN4
• Molecular Mass: 200.66862
• Monoisotopic Mass: 200.08287412
• SMILES: n1c(cc(nc1)Cl)NCCN(C)C
• Canonical SMILES: CN(CCNc1ncnc(c1)Cl)C
• InChI: InChI=1S/C8H13ClN4/c1-13(2)4-3-10-8-5-7(9)11-6-12-8/h5-6H,3-4H2,1-2H3,(H,10,11,12)
• InChIKey: MFGSAWIQFXNODI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(6-chloropyrimidin-4-yl)amino]ethyl}dimethylamine
• IUPAC Traditional name: {2-[(6-chloropyrimidin-4-yl)amino]ethyl}dimethylamine
• Synonyms: N1-(6-Chloro-4-pyrimidinyl)-N2,N2-dimethyl-1,2-ethanediamine

Database IDs

• MDL Number: MFCD13562555
• PubChem SID: 162054345
• PubChem CID: 56828392

CALCULATED PROPERTIES

• Acid pKa: 19.106573
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0857756
• LogD (pH = 7.4): -0.38888285
• Log P: 0.9598375
• Molar Refractivity: 57.1148 cm^3
• Polarizability: 20.520712 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false