methyl({[4-(pyrimidin-5-yl)phenyl]methyl})amine

• ChemBase ID: 101265
• Molecular Formular: C12H13N3
• Molecular Mass: 199.25172
• Monoisotopic Mass: 199.11094743
• SMILES: c1(c2ccc(cc2)CNC)cncnc1
• Canonical SMILES: CNCc1ccc(cc1)c1cncnc1
• InChI: InChI=1S/C12H13N3/c1-13-6-10-2-4-11(5-3-10)12-7-14-9-15-8-12/h2-5,7-9,13H,6H2,1H3
• InChIKey: AKANTTBTKVSRKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[4-(pyrimidin-5-yl)phenyl]methyl})amine
• IUPAC Traditional name: methyl({[4-(pyrimidin-5-yl)phenyl]methyl})amine
• Synonyms: N-methyl-N-(4-pyrimidin-5-ylbenzyl)amine

Database IDs

• CAS Number: 859850-85-4
• MDL Number: MFCD07772857
• PubChem SID: 162087057
• PubChem CID: 7162045

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.928485
• LogD (pH = 7.4): -0.89580894
• Log P: 1.2553097
• Molar Refractivity: 61.1065 cm^3
• Polarizability: 24.779272 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 90%