4-{[(4,6-dimethoxypyrimidin-2-yl)(phenyl)methyl]sulfanyl}aniline

• ChemBase ID: 88332
• Molecular Formular: C19H19N3O2S
• Molecular Mass: 353.43806
• Monoisotopic Mass: 353.11979786
• SMILES: n1c(nc(cc1OC)OC)C(c1ccccc1)Sc1ccc(cc1)N
• Canonical SMILES: COc1cc(OC)nc(n1)C(c1ccccc1)Sc1ccc(cc1)N
• InChI: InChI=1S/C19H19N3O2S/c1-23-16-12-17(24-2)22-19(21-16)18(13-6-4-3-5-7-13)25-15-10-8-14(20)9-11-15/h3-12,18H,20H2,1-2H3
• InChIKey: NZRFMXYVJFBNEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(4,6-dimethoxypyrimidin-2-yl)(phenyl)methyl]sulfanyl}aniline
• IUPAC Traditional name: 4-{[(4,6-dimethoxypyrimidin-2-yl)(phenyl)methyl]sulfanyl}aniline
• Synonyms: 4-[alpha-(4,6-Dimethoxypyrimidin-2-yl)benzylthio]benzamine (mixtures of R&S forms)

Database IDs

• MDL Number: MFCD01568030
• PubChem SID: 162075305
• PubChem CID: 4176632

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.5181427
• LogD (pH = 7.4): 4.5325785
• Log P: 4.5327654
• Molar Refractivity: 102.3638 cm^3
• Polarizability: 38.786663 Å^3
• Polar Surface Area: 70.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true