6-chloro-N-ethylpyrimidin-4-amine

• ChemBase ID: 49233
• Molecular Formular: C6H8ClN3
• Molecular Mass: 157.60082
• Monoisotopic Mass: 157.04067495
• SMILES: n1c(cc(nc1)Cl)NCC
• Canonical SMILES: CCNc1cc(Cl)ncn1
• InChI: InChI=1S/C6H8ClN3/c1-2-8-6-3-5(7)9-4-10-6/h3-4H,2H2,1H3,(H,8,9,10)
• InChIKey: PCOIHHDNCUROLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-ethylpyrimidin-4-amine
• IUPAC Traditional name: 6-chloro-N-ethylpyrimidin-4-amine
• Synonyms: 6-Chloro-N-ethyl-4-pyrimidinamine; 6-Chloro-N-ethylpyrimidin-4-amine; 4-Chloro-6-(ethylamino)pyrimidine 97%

Database IDs

• CAS Number: 872511-30-3
• MDL Number: MFCD09475892
• PubChem SID: 162053996
• PubChem CID: 588452

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2965729
• LogD (pH = 7.4): 1.2979829
• Log P: 1.2980009
• Molar Refractivity: 43.8443 cm^3
• Polarizability: 15.328255 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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