5-(4-fluorophenyl)-N,N-dimethyl-4-(morpholin-2-yl)pyrimidin-2-amine hydrochloride

• ChemBase ID: 62184
• Molecular Formular: C16H20ClFN4O
• Molecular Mass: 338.8076032
• Monoisotopic Mass: 338.13096718
• SMILES: n1c(ncc(c1C1OCCNC1)c1ccc(cc1)F)N(C)C.Cl
• Canonical SMILES: Fc1ccc(cc1)c1cnc(nc1C1CNCCO1)N(C)C.Cl
• InChI: InChI=1S/C16H19FN4O.ClH/c1-21(2)16-19-9-13(11-3-5-12(17)6-4-11)15(20-16)14-10-18-7-8-22-14;/h3-6,9,14,18H,7-8,10H2,1-2H3;1H
• InChIKey: ZADSMWGPUJJWJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-fluorophenyl)-N,N-dimethyl-4-(morpholin-2-yl)pyrimidin-2-amine hydrochloride
• IUPAC Traditional name: 5-(4-fluorophenyl)-N,N-dimethyl-4-(morpholin-2-yl)pyrimidin-2-amine hydrochloride
• Synonyms: [5-(4-Fluoro-phenyl)-4-morpholin-2-yl-pyrimidin-2-yl]-dimethyl-amine hydrochloride

Database IDs

• MDL Number: MFCD21605822
• PubChem SID: 162027923
• PubChem CID: 71298570

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.13645971
• LogD (pH = 7.4): 1.5942767
• Log P: 2.2597692
• Molar Refractivity: 83.9951 cm^3
• Polarizability: 32.806034 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false