methyl 7-({2-[(penta-2,4-dien-2-yl)(phenyl)amino]pyrimidin-5-yl}formamido)heptanoate

• ChemBase ID: 798268
• Molecular Formular: C24H30N4O3
• Molecular Mass: 422.52
• Monoisotopic Mass: 422.23179084
• SMILES: C(=O)(CCCCCCNC(=O)c1cnc(nc1)N(c1ccccc1)C(=CC=C)C)OC
• Canonical SMILES: COC(=O)CCCCCCNC(=O)c1cnc(nc1)N(c1ccccc1)C(=CC=C)C
• InChI: InChI=1S/C24H30N4O3/c1-4-12-19(2)28(21-13-8-7-9-14-21)24-26-17-20(18-27-24)23(30)25-16-11-6-5-10-15-22(29)31-3/h4,7-9,12-14,17-18H,1,5-6,10-11,15-16H2,2-3H3,(H,25,30)
• InChIKey: KOLTWQICZYJIRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-({2-[(penta-2,4-dien-2-yl)(phenyl)amino]pyrimidin-5-yl}formamido)heptanoate
• IUPAC Traditional name: methyl 7-({2-[penta-2,4-dien-2-yl(phenyl)amino]pyrimidin-5-yl}formamido)heptanoate
• Synonyms: 7-({2-[(1-Methyl-buta-1,3-dienyl)-phenyl-aMino]-pyriMidine-5-carbonyl}-aMino)-heptanoic acid Methyl ester

Database IDs

• CAS Number: 1316216-07-5

CALCULATED PROPERTIES

• Acid pKa: 13.445212
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.053926
• LogD (pH = 7.4): 4.053926
• Log P: 4.0539265
• Molar Refractivity: 123.9673 cm^3
• Polarizability: 46.322395 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%