5-fluoro-N4,N4-dimethyl-N2-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine

• ChemBase ID: 383807
• Molecular Formular: C16H21FN4O3
• Molecular Mass: 336.3613432
• Monoisotopic Mass: 336.15976877
• SMILES: n1c(c(cnc1NCc1cc(c(c(c1)OC)OC)OC)F)N(C)C
• Canonical SMILES: COc1cc(CNc2ncc(c(n2)N(C)C)F)cc(c1OC)OC
• InChI: InChI=1S/C16H21FN4O3/c1-21(2)15-11(17)9-19-16(20-15)18-8-10-6-12(22-3)14(24-5)13(7-10)23-4/h6-7,9H,8H2,1-5H3,(H,18,19,20)
• InChIKey: OFWRGEMDUAJOKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-N4,N4-dimethyl-N2-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
• IUPAC Traditional name: 5-fluoro-N4,N4-dimethyl-N2-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
• Synonyms: 5-fluoro-N~4~,N~4~-dimethyl-N~2~-(3,4,5-trimethoxybenzyl)pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Log P: 2.2979622
• Molar Refractivity: 91.8228 cm^3
• Polarizability: 33.2274 Å^3
• Polar Surface Area: 68.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.082691
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.1184638
• LogD (pH = 7.4): 2.295123

供应商提供(Chembridge)

• Log P: 1.9
• LOG S: -3.12
• Polar Surface Area: 68.74 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1