5-(2-aminoethyl)pyrimidine-2,4-diol

• ChemBase ID: 307603
• Molecular Formular: C6H9N3O2
• Molecular Mass: 155.15456
• Monoisotopic Mass: 155.06947654
• SMILES: n1c(c(cnc1O)CCN)O
• Canonical SMILES: NCCc1cnc(nc1O)O
• InChI: InChI=1S/C6H9N3O2/c7-2-1-4-3-8-6(11)9-5(4)10/h3H,1-2,7H2,(H2,8,9,10,11)
• InChIKey: WLHSZRSADZXZCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-aminoethyl)pyrimidine-2,4-diol
• IUPAC Traditional name: 5-(2-aminoethyl)pyrimidine-2,4-diol
• Synonyms: 5-(2-aminoethyl)-2,4-pyrimidinediol

Database IDs

• CAS Number: 221170-25-8
• MDL Number: MFCD18916993

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.8318548
• LogD (pH = 7.4): -1.7291311
• Log P: 0.130278
• Molar Refractivity: 40.172 cm^3
• Polarizability: 14.950149 Å^3
• Polar Surface Area: 92.26 Å^2