4-chloro-6-(2-methylpiperidin-1-yl)pyrimidine

• ChemBase ID: 48351
• Molecular Formular: C10H14ClN3
• Molecular Mass: 211.69126
• Monoisotopic Mass: 211.08762514
• SMILES: c1(N2C(C)CCCC2)cc(ncn1)Cl
• Canonical SMILES: CC1CCCCN1c1ncnc(c1)Cl
• InChI: InChI=1S/C10H14ClN3/c1-8-4-2-3-5-14(8)10-6-9(11)12-7-13-10/h6-8H,2-5H2,1H3
• InChIKey: OUMAMNHWQNPJHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(2-methylpiperidin-1-yl)pyrimidine
• IUPAC Traditional name: 4-chloro-6-(2-methylpiperidin-1-yl)pyrimidine
• Synonyms: 4-Chloro-6-(2-methyl-1-piperidinyl)pyrimidine

Database IDs

• MDL Number: MFCD13561819
• PubChem SID: 162053114
• PubChem CID: 53410093

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8425052
• LogD (pH = 7.4): 2.8433886
• Log P: 2.8433998
• Molar Refractivity: 59.8913 cm^3
• Polarizability: 21.941301 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false