N-(6-methoxypyridin-3-yl)-3-[(pyrimidin-2-yl)amino]propanamide

• ChemBase ID: 227611
• Molecular Formular: C13H15N5O2
• Molecular Mass: 273.2905
• Monoisotopic Mass: 273.12257475
• SMILES: c1(ncccn1)NCCC(=O)Nc1cnc(cc1)OC
• Canonical SMILES: COc1ccc(cn1)NC(=O)CCNc1ncccn1
• InChI: InChI=1S/C13H15N5O2/c1-20-12-4-3-10(9-17-12)18-11(19)5-8-16-13-14-6-2-7-15-13/h2-4,6-7,9H,5,8H2,1H3,(H,18,19)(H,14,15,16)
• InChIKey: WDNBTRIKDMTRRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-methoxypyridin-3-yl)-3-[(pyrimidin-2-yl)amino]propanamide
• IUPAC Traditional name: N-(6-methoxypyridin-3-yl)-3-(pyrimidin-2-ylamino)propanamide

Database IDs

• PubChem SID: 164283521
• PubChem CID: 47244872

CALCULATED PROPERTIES

• Acid pKa: 13.06406
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.56607884
• LogD (pH = 7.4): 0.5696646
• Log P: 0.5697114
• Molar Refractivity: 76.5432 cm^3
• Polarizability: 27.655132 Å^3
• Polar Surface Area: 89.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds