(2E)-3-(dimethylamino)-1-[4-methyl-2-(pyrrolidin-1-yl)pyrimidin-5-yl]prop-2-en-1-one

• ChemBase ID: 124343
• Molecular Formular: C14H20N4O
• Molecular Mass: 260.3348
• Monoisotopic Mass: 260.16371128
• SMILES: c1(nc(c(C(=O)/C=C/N(C)C)cn1)C)N1CCCC1
• Canonical SMILES: CN(/C=C/C(=O)c1cnc(nc1C)N1CCCC1)C
• InChI: InChI=1S/C14H20N4O/c1-11-12(13(19)6-9-17(2)3)10-15-14(16-11)18-7-4-5-8-18/h6,9-10H,4-5,7-8H2,1-3H3/b9-6+
• InChIKey: XLZOAYCPEILUDG-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(dimethylamino)-1-[4-methyl-2-(pyrrolidin-1-yl)pyrimidin-5-yl]prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(dimethylamino)-1-[4-methyl-2-(pyrrolidin-1-yl)pyrimidin-5-yl]prop-2-en-1-one
• Synonyms: (E)-3-(dimethylamino)-1-(4-methyl-2-(pyrrolidin-1-yl)pyrimidin-5-yl)prop-2-en-1-one

Database IDs

• PubChem SID: 162218696
• PubChem CID: 49652024

CALCULATED PROPERTIES

• Acid pKa: 17.054405
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5952236
• LogD (pH = 7.4): 1.2554721
• Log P: 1.2757084
• Molar Refractivity: 77.9844 cm^3
• Polarizability: 28.239452 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true