N-(2,2-dimethyloxan-4-yl)-3-[(pyrimidin-2-yl)amino]propanamide

• ChemBase ID: 226613
• Molecular Formular: C14H22N4O2
• Molecular Mass: 278.35008
• Monoisotopic Mass: 278.17427596
• SMILES: c1(ncccn1)NCCC(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: O=C(NC1CCOC(C1)(C)C)CCNc1ncccn1
• InChI: InChI=1S/C14H22N4O2/c1-14(2)10-11(5-9-20-14)18-12(19)4-8-17-13-15-6-3-7-16-13/h3,6-7,11H,4-5,8-10H2,1-2H3,(H,18,19)(H,15,16,17)
• InChIKey: KIWFEJHNAXXOGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-dimethyloxan-4-yl)-3-[(pyrimidin-2-yl)amino]propanamide
• IUPAC Traditional name: N-(2,2-dimethyloxan-4-yl)-3-(pyrimidin-2-ylamino)propanamide

Database IDs

• PubChem SID: 164282523
• PubChem CID: 71753773

CALCULATED PROPERTIES

• Acid pKa: 15.0831585
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.012113947
• LogD (pH = 7.4): -0.008677124
• Log P: -0.008633109
• Molar Refractivity: 77.8975 cm^3
• Polarizability: 29.288923 Å^3
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds