6-chloro-2-ethylpyrimidin-4-amine

• ChemBase ID: 293752
• Molecular Formular: C6H8ClN3
• Molecular Mass: 157.60082
• Monoisotopic Mass: 157.04067495
• SMILES: Nc1nc(CC)nc(Cl)c1
• Canonical SMILES: CCc1nc(N)cc(n1)Cl
• InChI: InChI=1S/C6H8ClN3/c1-2-6-9-4(7)3-5(8)10-6/h3H,2H2,1H3,(H2,8,9,10)
• InChIKey: UNSVPHMKJQIBCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-ethylpyrimidin-4-amine
• IUPAC Traditional name: 6-chloro-2-ethylpyrimidin-4-amine
• Synonyms: 6-Chloro-2-ethylpyrimidin-4-amine

Database IDs

• CAS Number: 98134-36-2
• MDL Number: MFCD11045678
• PubChem SID: 180679283
• PubChem CID: 45789645

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8897258
• LogD (pH = 7.4): 1.9067216
• Log P: 1.9069427
• Molar Refractivity: 42.8536 cm^3
• Polarizability: 15.255312 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%