methyl (2R)-2-(4-hydroxyphenyl)-2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}acetate

• ChemBase ID: 680148
• Molecular Formular: C16H16F3N3O3
• Molecular Mass: 355.3117496
• Monoisotopic Mass: 355.11437605
• SMILES: c1(N[C@@H](C(=O)OC)c2ccc(cc2)O)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: COC(=O)[C@@H](c1ccc(cc1)O)Nc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C16H16F3N3O3/c1-25-14(24)13(10-2-4-12(23)5-3-10)22-15-20-9-7-11(21-15)6-8-16(17,18)19/h2-5,7,9,13,23H,6,8H2,1H3,(H,20,21,22)/t13-/m1/s1
• InChIKey: IMRZOMWBHAKAOP-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-(4-hydroxyphenyl)-2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}acetate
• IUPAC Traditional name: methyl (2R)-2-(4-hydroxyphenyl)-2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}acetate
• Synonyms: methyl (2R)-(4-hydroxyphenyl){[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.476083
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.92462
• LogD (pH = 7.4): 2.9210684
• Log P: 2.9246774
• Molar Refractivity: 84.6573 cm^3
• Polarizability: 31.012741 Å^3
• Polar Surface Area: 84.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.6
• LOG S: -3.43
• Polar Surface Area: 84.34 Å^2
• Rotatable Bonds: 7