1-(4-chloro-2-ethylphenyl)-3-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}urea

• ChemBase ID: 866030
• Molecular Formular: C16H20ClN5O2
• Molecular Mass: 349.8153
• Monoisotopic Mass: 349.13055259
• SMILES: [nH]1c(nc(cc1=O)C)NCCNC(=O)Nc1c(cc(cc1)Cl)CC
• Canonical SMILES: CCc1cc(Cl)ccc1NC(=O)NCCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C16H20ClN5O2/c1-3-11-9-12(17)4-5-13(11)21-16(24)19-7-6-18-15-20-10(2)8-14(23)22-15/h4-5,8-9H,3,6-7H2,1-2H3,(H2,19,21,24)(H2,18,20,22,23)
• InChIKey: VDHKZGRPLHSIKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-2-ethylphenyl)-3-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}urea
• IUPAC Traditional name: 1-(4-chloro-2-ethylphenyl)-3-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}urea
• Synonyms: N-(4-chloro-2-ethylphenyl)-N'-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.101946
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 2.1627853
• LogD (pH = 7.4): 2.177917
• Log P: 2.1858158
• Molar Refractivity: 95.7146 cm^3
• Polarizability: 35.02017 Å^3
• Polar Surface Area: 94.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 2.63
• LOG S: -4.0
• Polar Surface Area: 98.91 Å^2
• Rotatable Bonds: 6