4-[(1E,3E)-4-phenylbuta-1,3-dien-1-yl]-2-(pyrrolidin-1-yl)pyrimidine

• ChemBase ID: 225483
• Molecular Formular: C18H19N3
• Molecular Mass: 277.36356
• Monoisotopic Mass: 277.15789762
• SMILES: c1(nc(/C=C/C=C/c2ccccc2)ccn1)N1CCCC1
• Canonical SMILES: c1ccc(cc1)/C=C/C=C/c1ccnc(n1)N1CCCC1
• InChI: InChI=1S/C18H19N3/c1-2-8-16(9-3-1)10-4-5-11-17-12-13-19-18(20-17)21-14-6-7-15-21/h1-5,8-13H,6-7,14-15H2/b10-4+,11-5+
• InChIKey: CSUKSQHKUYRKKR-ZVSIBQGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1E,3E)-4-phenylbuta-1,3-dien-1-yl]-2-(pyrrolidin-1-yl)pyrimidine
• IUPAC Traditional name: 4-[(1E,3E)-4-phenylbuta-1,3-dien-1-yl]-2-(pyrrolidin-1-yl)pyrimidine

Database IDs

• PubChem SID: 164281393
• PubChem CID: 56763678

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3343835
• LogD (pH = 7.4): 4.34297
• Log P: 4.3430805
• Molar Refractivity: 89.9642 cm^3
• Polarizability: 32.98428 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds