phenyl(pyrimidin-2-yl)methanamine

• ChemBase ID: 802839
• Molecular Formular: C11H11N3
• Molecular Mass: 185.22514
• Monoisotopic Mass: 185.09529737
• SMILES: C(N)(c1ncccn1)c1ccccc1
• Canonical SMILES: NC(c1ncccn1)c1ccccc1
• InChI: InChI=1S/C11H11N3/c12-10(9-5-2-1-3-6-9)11-13-7-4-8-14-11/h1-8,10H,12H2
• InChIKey: GRQOIOHNRSSNED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl(pyrimidin-2-yl)methanamine
• IUPAC Traditional name: phenyl(pyrimidin-2-yl)methanamine
• Synonyms: PHENYL(PYRIMIDIN-2-YL)METHANAMINE

Database IDs

• CAS Number: 907594-98-3

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.26170886
• LogD (pH = 7.4): 1.283996
• Log P: 1.5457823
• Molar Refractivity: 55.0643 cm^3
• Polarizability: 21.511106 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%