3-(4,6-dimethoxypyrimidin-2-yl)aniline

• ChemBase ID: 10212
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: c1c(nc(nc1OC)c1cccc(c1)N)OC
• Canonical SMILES: COc1cc(OC)nc(n1)c1cccc(c1)N
• InChI: InChI=1S/C12H13N3O2/c1-16-10-7-11(17-2)15-12(14-10)8-4-3-5-9(13)6-8/h3-7H,13H2,1-2H3
• InChIKey: YCGDDKMRPBCYRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,6-dimethoxypyrimidin-2-yl)aniline
• IUPAC Traditional name: 3-(4,6-dimethoxypyrimidin-2-yl)aniline
• Synonyms: 3-(4,6-Dimethoxypyrimidin-2-yl)aniline

Database IDs

• CAS Number: 387350-84-7
• MDL Number: MFCD01319521
• PubChem SID: 160973519
• PubChem CID: 2736211

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.474576
• LogD (pH = 7.4): 2.4778888
• Log P: 2.4779313
• Molar Refractivity: 76.3872 cm^3
• Polarizability: 24.99345 Å^3
• Polar Surface Area: 70.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-101°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false