N-(2,2-dimethyloxan-4-yl)-6-[(pyrimidin-2-yl)amino]hexanamide

• ChemBase ID: 226971
• Molecular Formular: C17H28N4O2
• Molecular Mass: 320.42982
• Monoisotopic Mass: 320.22122616
• SMILES: c1(ncccn1)NCCCCCC(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: O=C(NC1CCOC(C1)(C)C)CCCCCNc1ncccn1
• InChI: InChI=1S/C17H28N4O2/c1-17(2)13-14(8-12-23-17)21-15(22)7-4-3-5-9-18-16-19-10-6-11-20-16/h6,10-11,14H,3-5,7-9,12-13H2,1-2H3,(H,21,22)(H,18,19,20)
• InChIKey: OOTQSCKXHOHVJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-dimethyloxan-4-yl)-6-[(pyrimidin-2-yl)amino]hexanamide
• IUPAC Traditional name: N-(2,2-dimethyloxan-4-yl)-6-(pyrimidin-2-ylamino)hexanamide

Database IDs

• PubChem SID: 164282881
• PubChem CID: 71754114

CALCULATED PROPERTIES

• Acid pKa: 15.271833
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.165641
• LogD (pH = 7.4): 1.1691209
• Log P: 1.1691654
• Molar Refractivity: 91.8545 cm^3
• Polarizability: 34.799206 Å^3
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds