1-(3-methylphenyl)-3-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]urea

• ChemBase ID: 349386
• Molecular Formular: C14H16N4O2
• Molecular Mass: 272.30244
• Monoisotopic Mass: 272.12732577
• SMILES: c1c(=O)[nH]cnc1CCNC(=O)Nc1cc(ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)C)NCCc1nc[nH]c(=O)c1
• InChI: InChI=1S/C14H16N4O2/c1-10-3-2-4-12(7-10)18-14(20)15-6-5-11-8-13(19)17-9-16-11/h2-4,7-9H,5-6H2,1H3,(H2,15,18,20)(H,16,17,19)
• InChIKey: LBXPPXKVMLVHDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylphenyl)-3-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]urea
• IUPAC Traditional name: 1-(3-methylphenyl)-3-[2-(6-oxo-1H-pyrimidin-4-yl)ethyl]urea
• Synonyms: N-(3-methylphenyl)-N'-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.431153
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.79033566
• LogD (pH = 7.4): 0.7868615
• Log P: 0.790425
• Molar Refractivity: 78.3617 cm^3
• Polarizability: 28.29792 Å^3
• Polar Surface Area: 82.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.27
• LOG S: -2.72
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 4