propan-2-yl 4-chloro-3-(6-oxo-1,6-dihydropyrimidine-5-amido)benzoate

• ChemBase ID: 494753
• Molecular Formular: C15H14ClN3O4
• Molecular Mass: 335.74236
• Monoisotopic Mass: 335.06728362
• SMILES: c1(C(=O)Nc2cc(C(=O)OC(C)C)ccc2Cl)c(=O)[nH]cnc1
• Canonical SMILES: CC(OC(=O)c1ccc(c(c1)NC(=O)c1cnc[nH]c1=O)Cl)C
• InChI: InChI=1S/C15H14ClN3O4/c1-8(2)23-15(22)9-3-4-11(16)12(5-9)19-14(21)10-6-17-7-18-13(10)20/h3-8H,1-2H3,(H,19,21)(H,17,18,20)
• InChIKey: HHURTTATLJMJLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 4-chloro-3-(6-oxo-1,6-dihydropyrimidine-5-amido)benzoate
• IUPAC Traditional name: isopropyl 4-chloro-3-(4-oxo-3H-pyrimidine-5-amido)benzoate
• Synonyms: isopropyl 4-chloro-3-{[(6-oxo-1,6-dihydropyrimidin-5-yl)carbonyl]amino}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.900477
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8445137
• LogD (pH = 7.4): 1.832721
• Log P: 1.844667
• Molar Refractivity: 85.2083 cm^3
• Polarizability: 31.808046 Å^3
• Polar Surface Area: 96.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.84
• LOG S: -2.37
• Polar Surface Area: 101.15 Å^2
• Rotatable Bonds: 5