2-methyl-4-(piperidin-4-yl)pyrimidine

• ChemBase ID: 309892
• Molecular Formular: C10H15N3
• Molecular Mass: 177.2462
• Monoisotopic Mass: 177.1265975
• SMILES: n1c(C2CCNCC2)ccnc1C
• Canonical SMILES: Cc1nccc(n1)C1CCNCC1
• InChI: InChI=1S/C10H15N3/c1-8-12-7-4-10(13-8)9-2-5-11-6-3-9/h4,7,9,11H,2-3,5-6H2,1H3
• InChIKey: NENMZMXAVYQZQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(piperidin-4-yl)pyrimidine
• IUPAC Traditional name: 2-methyl-4-(piperidin-4-yl)pyrimidine
• Synonyms: 2-methyl-4-(piperidin-4-yl)pyrimidine; 2-methyl-4-(4-piperidinyl)pyrimidine

Database IDs

• CAS Number: 949100-33-8
• MDL Number: MFCD10700265

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5644124
• LogD (pH = 7.4): -1.7196109
• Log P: 0.7716802
• Molar Refractivity: 52.3698 cm^3
• Polarizability: 20.229929 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%