4-chloro-6-(piperidin-1-yl)pyrimidin-2-amine

• ChemBase ID: 16792
• Molecular Formular: C9H13ClN4
• Molecular Mass: 212.67932
• Monoisotopic Mass: 212.08287412
• SMILES: c1(N2CCCCC2)cc(nc(n1)N)Cl
• Canonical SMILES: Clc1cc(nc(n1)N)N1CCCCC1
• InChI: InChI=1S/C9H13ClN4/c10-7-6-8(13-9(11)12-7)14-4-2-1-3-5-14/h6H,1-5H2,(H2,11,12,13)
• InChIKey: XXWWICKWOHZSQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(piperidin-1-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-chloro-6-(piperidin-1-yl)pyrimidin-2-amine
• Synonyms: 4-Chloro-6-piperidin-1-yl-pyrimidin-2-ylamine

Database IDs

• MDL Number: MFCD00664698
• PubChem SID: 160980099
• PubChem CID: 1484289

CALCULATED PROPERTIES

• Acid pKa: 16.378239
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1655934
• LogD (pH = 7.4): 2.2750893
• Log P: 2.276685
• Molar Refractivity: 60.1189 cm^3
• Polarizability: 21.264101 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false