6-chloro-N-(2,4-dimethoxyphenyl)pyrimidin-4-amine

• ChemBase ID: 245289
• Molecular Formular: C12H12ClN3O2
• Molecular Mass: 265.69558
• Monoisotopic Mass: 265.06180432
• SMILES: c1(ncnc(c1)Cl)Nc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1Nc1ncnc(c1)Cl
• InChI: InChI=1S/C12H12ClN3O2/c1-17-8-3-4-9(10(5-8)18-2)16-12-6-11(13)14-7-15-12/h3-7H,1-2H3,(H,14,15,16)
• InChIKey: GCRMTOYTRWLDCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-(2,4-dimethoxyphenyl)pyrimidin-4-amine
• IUPAC Traditional name: 6-chloro-N-(2,4-dimethoxyphenyl)pyrimidin-4-amine
• Synonyms: 6-chloro-N-(2,4-dimethoxyphenyl)pyrimidin-4-amine

Database IDs

• MDL Number: MFCD13225368
• PubChem SID: 164301199
• PubChem CID: 60726874

CALCULATED PROPERTIES

• Acid pKa: 14.767864
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.592902
• LogD (pH = 7.4): 2.5929968
• Log P: 2.592998
• Molar Refractivity: 70.3145 cm^3
• Polarizability: 26.27885 Å^3
• Polar Surface Area: 56.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.139

Product Information

• Purity: 95%