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

• ChemBase ID: 226888
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: C(=O)(NC1CC(OCC1)(C)C)c1ccc(Nc2ncccn2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Nc1ncccn1)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C18H22N4O2/c1-18(2)12-15(8-11-24-18)21-16(23)13-4-6-14(7-5-13)22-17-19-9-3-10-20-17/h3-7,9-10,15H,8,11-12H2,1-2H3,(H,21,23)(H,19,20,22)
• InChIKey: LGDRFWUUTAQMJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282798
• PubChem CID: 71754035

CALCULATED PROPERTIES

• Acid pKa: 12.59326
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9008948
• LogD (pH = 7.4): 1.9010961
• Log P: 1.9011014
• Molar Refractivity: 92.6621 cm^3
• Polarizability: 34.959633 Å^3
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds