methyl({[2-(thiophen-2-yl)pyrimidin-5-yl]methyl})amine

• ChemBase ID: 101479
• Molecular Formular: C10H11N3S
• Molecular Mass: 205.27944
• Monoisotopic Mass: 205.06736837
• SMILES: c1(c2sccc2)ncc(cn1)CNC
• Canonical SMILES: CNCc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C10H11N3S/c1-11-5-8-6-12-10(13-7-8)9-3-2-4-14-9/h2-4,6-7,11H,5H2,1H3
• InChIKey: VZHVJAYQGDCZAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[2-(thiophen-2-yl)pyrimidin-5-yl]methyl})amine
• IUPAC Traditional name: methyl({[2-(thiophen-2-yl)pyrimidin-5-yl]methyl})amine
• Synonyms: N-methyl-(2-thien-2-ylpyrimidin-5-yl)methylamine

Database IDs

• CAS Number: 921939-14-2
• MDL Number: MFCD09879951
• PubChem SID: 162088228
• PubChem CID: 24229733

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.06525566
• Log P: 1.5617182
• Molar Refractivity: 68.2713 cm^3
• Polarizability: 22.691368 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5160004

PROPERTIES

Product Information

• Purity: 90%