2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-[2-(methylamino)ethyl]pyrimidine-5-carboxamide

• ChemBase ID: 435909
• Molecular Formular: C15H16Cl2N4O2
• Molecular Mass: 355.21914
• Monoisotopic Mass: 354.06503113
• SMILES: c1(c(nc(nc1)Cc1c(Cl)cccc1Cl)O)C(=O)NCCNC
• Canonical SMILES: CNCCNC(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C15H16Cl2N4O2/c1-18-5-6-19-14(22)10-8-20-13(21-15(10)23)7-9-11(16)3-2-4-12(9)17/h2-4,8,18H,5-7H2,1H3,(H,19,22)(H,20,21,23)
• InChIKey: GODWVPAIWANKNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-[2-(methylamino)ethyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-[2-(methylamino)ethyl]pyrimidine-5-carboxamide
• Synonyms: 2-(2,6-dichlorobenzyl)-4-hydroxy-N-[2-(methylamino)ethyl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.883808
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.19852996
• LogD (pH = 7.4): 0.94271857
• Log P: 2.9036722
• Molar Refractivity: 90.6721 cm^3
• Polarizability: 34.222683 Å^3
• Polar Surface Area: 87.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.06
• LOG S: -3.55
• Polar Surface Area: 87.14 Å^2
• Rotatable Bonds: 6