4-(4-methoxyphenyl)pyrimidin-2-amine

• ChemBase ID: 59739
• Molecular Formular: C11H11N3O
• Molecular Mass: 201.22454
• Monoisotopic Mass: 201.09021199
• SMILES: n1c(nccc1c1ccc(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1)c1ccnc(n1)N
• InChI: InChI=1S/C11H11N3O/c1-15-9-4-2-8(3-5-9)10-6-7-13-11(12)14-10/h2-7H,1H3,(H2,12,13,14)
• InChIKey: GHSMJZASRNAUBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)pyrimidin-2-amine
• IUPAC Traditional name: 4-(4-methoxyphenyl)pyrimidin-2-amine
• Synonyms: 4-(4-Methoxyphenyl)pyrimidin-2-amine; 4-(4-Methoxyphenyl)pyrimidin-2-amine; 2-Amino-4-(4-methoxyphenyl)pyrimidine

Database IDs

• CAS Number: 99844-02-7
• MDL Number: MFCD00665912
• PubChem SID: 162064502
• PubChem CID: 2735362

CALCULATED PROPERTIES

• Acid pKa: 16.547846
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.752379
• LogD (pH = 7.4): 1.7747072
• Log P: 1.775
• Molar Refractivity: 58.5961 cm^3
• Polarizability: 23.155434 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%