4-chloro-6-ethyl-2-(pyrrolidin-1-yl)pyrimidine

• ChemBase ID: 144013
• Molecular Formular: C10H14ClN3
• Molecular Mass: 211.69126
• Monoisotopic Mass: 211.08762514
• SMILES: CCc1cc(nc(n1)N1CCCC1)Cl
• Canonical SMILES: CCc1cc(Cl)nc(n1)N1CCCC1
• InChI: InChI=1S/C10H14ClN3/c1-2-8-7-9(11)13-10(12-8)14-5-3-4-6-14/h7H,2-6H2,1H3
• InChIKey: HJNGFOJOKNIVKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-ethyl-2-(pyrrolidin-1-yl)pyrimidine
• IUPAC Traditional name: 4-chloro-6-ethyl-2-(pyrrolidin-1-yl)pyrimidine
• Synonyms: 4-Chloro-6-ethyl-2-pyrrolidin-1-ylpyrimidine; 4-chloro-6-ethyl-2-pyrrolidin-1-ylpyrimidine

Database IDs

• CAS Number: 901586-62-7
• MDL Number: MFCD08060000
• PubChem SID: 162238230
• PubChem CID: 17750886

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8931046
• LogD (pH = 7.4): 2.8984225
• Log P: 2.8984907
• Molar Refractivity: 59.7224 cm^3
• Polarizability: 21.868677 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C10H14ClN3

DETAILS

Sigma Aldrich - CBR00583

Other Notes
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Legal Information
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