4-(3,4-dimethoxyphenyl)pyrimidin-2-amine

• ChemBase ID: 124561
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: n1c(nccc1c1cc(c(cc1)OC)OC)N
• Canonical SMILES: COc1cc(ccc1OC)c1ccnc(n1)N
• InChI: InChI=1S/C12H13N3O2/c1-16-10-4-3-8(7-11(10)17-2)9-5-6-14-12(13)15-9/h3-7H,1-2H3,(H2,13,14,15)
• InChIKey: RFGVLEVDUSPLOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dimethoxyphenyl)pyrimidin-2-amine
• IUPAC Traditional name: 4-(3,4-dimethoxyphenyl)pyrimidin-2-amine
• Synonyms: 4-(3,4-dimethoxyphenyl)pyrimidin-2-amine

Database IDs

• PubChem SID: 162218914
• PubChem CID: 51048468

CALCULATED PROPERTIES

• Acid pKa: 16.53899
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5985863
• LogD (pH = 7.4): 1.6170872
• Log P: 1.6173286
• Molar Refractivity: 65.0593 cm^3
• Polarizability: 25.660553 Å^3
• Polar Surface Area: 70.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true