1-methyl-2-[(Z)-2-(thiophen-2-yl)ethenyl]-1,4,5,6-tetrahydropyrimidine; 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid

• ChemBase ID: 177114
• Molecular Formular: C34H30N2O6S
• Molecular Mass: 594.6768
• Monoisotopic Mass: 594.18245769
• SMILES: c1cccc2c1cc(c(c2Cc1c2c(cc(c1O)C(=O)O)cccc2)O)C(=O)O.C1CCN(C(=N1)/C=C\c1cccs1)C
• Canonical SMILES: OC(=O)c1cc2ccccc2c(c1O)Cc1c(O)c(cc2c1cccc2)C(=O)O.CN1CCCN=C1/C=C\c1cccs1
• InChI: InChI=1S/C23H16O6.C11H14N2S/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;1-13-8-3-7-12-11(13)6-5-10-4-2-9-14-10/h1-10,24-25H,11H2,(H,26,27)(H,28,29);2,4-6,9H,3,7-8H2,1H3/b;6-5-
• InChIKey: AQXXZDYPVDOQEE-JXGYXAOLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-[(Z)-2-(thiophen-2-yl)ethenyl]-1,4,5,6-tetrahydropyrimidine; 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid
• IUPAC Traditional name: 1-methyl-2-[(Z)-2-(thiophen-2-yl)ethenyl]-5,6-dihydro-4H-pyrimidine; pamoic acid
• Synonyms: 1-Methyl-2-[(1Z)-2-(2-thienyl)ethenyl]-1,4,5,6-tetrahydro-pyrimidine 4,4'-Methylenebis[3-hydroxy-2-naphthalenecarboxylate]; (Z)-1,4,5,6-Tetrahydro-1-methyl-2-[2-(2-thienyl)ethenyl]pyrimidine 4,4'-Methylenebis[3-hydroxy-2-naphthalenecarboxylate]; 1,4,5,6-Tetrahydro-1-methyl-2-[cis-2-(2-thienyl)vinyl]pyrimidine 4,4'-Methylenebis[3-hydroxy-2-naphthalenecarboxylate]; Z-Pyrantel Pamoate

Database IDs

• PubChem SID: 164233024
• PubChem CID: 71751878

CALCULATED PROPERTIES

• Acid pKa: 2.3815763
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.5700001
• LogD (pH = 7.4): -0.95232564
• Log P: 6.0520287
• Molar Refractivity: 107.1698 cm^3
• Polarizability: 42.550995 Å^3
• Polar Surface Area: 115.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - P840580

An isomeric impurity of the antiparasitic agent Pyrantel Pamoate (P840575)