[2-(methanesulfonylmethyl)pyrimidin-5-yl]methanamine

• ChemBase ID: 243835
• Molecular Formular: C7H11N3O2S
• Molecular Mass: 201.24614
• Monoisotopic Mass: 201.05719761
• SMILES: S(=O)(=O)(Cc1ncc(cn1)CN)C
• Canonical SMILES: NCc1cnc(nc1)CS(=O)(=O)C
• InChI: InChI=1S/C7H11N3O2S/c1-13(11,12)5-7-9-3-6(2-8)4-10-7/h3-4H,2,5,8H2,1H3
• InChIKey: ZZJPEIFIOOKNLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(methanesulfonylmethyl)pyrimidin-5-yl]methanamine
• IUPAC Traditional name: [2-(methanesulfonylmethyl)pyrimidin-5-yl]methanamine
• Synonyms: [2-(methanesulfonylmethyl)pyrimidin-5-yl]methanamine

Database IDs

• MDL Number: MFCD16868836
• PubChem SID: 164299745
• PubChem CID: 62758037

CALCULATED PROPERTIES

• Acid pKa: 16.168905
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.163082
• LogD (pH = 7.4): -2.477346
• Log P: -1.4238764
• Molar Refractivity: 49.545 cm^3
• Polarizability: 19.80711 Å^3
• Polar Surface Area: 85.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -3.232

Product Information

• Purity: 95%