1-(2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}ethyl)imidazolidin-2-one

• ChemBase ID: 364540
• Molecular Formular: C12H16F3N5O
• Molecular Mass: 303.2835496
• Monoisotopic Mass: 303.13069482
• SMILES: C1(=O)N(CCNc2nc(ccn2)CCC(F)(F)F)CCN1
• Canonical SMILES: O=C1NCCN1CCNc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C12H16F3N5O/c13-12(14,15)3-1-9-2-4-16-10(19-9)17-5-7-20-8-6-18-11(20)21/h2,4H,1,3,5-8H2,(H,18,21)(H,16,17,19)
• InChIKey: GHFPTBVNPCPHCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}ethyl)imidazolidin-2-one
• IUPAC Traditional name: 1-(2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}ethyl)imidazolidin-2-one
• Synonyms: 1-(2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}ethyl)imidazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.421765
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6166499
• LogD (pH = 7.4): 0.631882
• Log P: 0.63208026
• Molar Refractivity: 71.3595 cm^3
• Polarizability: 25.451204 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.92
• LOG S: -2.2
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 6