N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-3-[(pyrimidin-2-yl)amino]propanamide

• ChemBase ID: 228223
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c1(ncccn1)NCCC(=O)NCC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CNC(=O)CCNc1ncccn1
• InChI: InChI=1S/C20H26N4O3/c1-26-17-5-3-16(4-6-17)20(8-13-27-14-9-20)15-24-18(25)7-12-23-19-21-10-2-11-22-19/h2-6,10-11H,7-9,12-15H2,1H3,(H,24,25)(H,21,22,23)
• InChIKey: JEWLDIIPWKHTPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-3-[(pyrimidin-2-yl)amino]propanamide
• IUPAC Traditional name: N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-3-(pyrimidin-2-ylamino)propanamide

Database IDs

• PubChem SID: 164284133
• PubChem CID: 71755338

CALCULATED PROPERTIES

• Acid pKa: 15.089377
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1054688
• LogD (pH = 7.4): 1.1089054
• Log P: 1.1089495
• Molar Refractivity: 104.6148 cm^3
• Polarizability: 39.545395 Å^3
• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds