6-[(pyrimidin-2-yl)amino]hexanoic acid

• ChemBase ID: 123231
• Molecular Formular: C10H15N3O2
• Molecular Mass: 209.245
• Monoisotopic Mass: 209.11642674
• SMILES: c1(ncccn1)NCCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCNc1ncccn1
• InChI: InChI=1S/C10H15N3O2/c14-9(15)5-2-1-3-6-11-10-12-7-4-8-13-10/h4,7-8H,1-3,5-6H2,(H,14,15)(H,11,12,13)
• InChIKey: DUTIDVUAPOIARF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(pyrimidin-2-yl)amino]hexanoic acid
• IUPAC Traditional name: 6-(pyrimidin-2-ylamino)hexanoic acid
• Synonyms: 6-(pyrimidin-2-ylamino)hexanoic acid

Database IDs

• PubChem SID: 162217584
• PubChem CID: 24708736

CALCULATED PROPERTIES

• Acid pKa: 3.1081936
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.58096534
• LogD (pH = 7.4): -2.1506193
• Log P: 0.5244638
• Molar Refractivity: 57.6031 cm^3
• Polarizability: 21.2753 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true