N-{4-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)phenoxy]butyl}-5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanamide

• ChemBase ID: 177212
• Molecular Formular: C26H37N7O3S
• Molecular Mass: 527.68208
• Monoisotopic Mass: 527.26785908
• SMILES: c1c(ccc(c1)c1c(nc(nc1CC)N)N)OCCCCNC(=O)CCCCC1C2C(CS1)NC(=O)N2
• Canonical SMILES: CCc1nc(N)nc(c1c1ccc(cc1)OCCCCNC(=O)CCCCC1SCC2C1NC(=O)N2)N
• InChI: InChI=1S/C26H37N7O3S/c1-2-18-22(24(27)33-25(28)30-18)16-9-11-17(12-10-16)36-14-6-5-13-29-21(34)8-4-3-7-20-23-19(15-37-20)31-26(35)32-23/h9-12,19-20,23H,2-8,13-15H2,1H3,(H,29,34)(H2,31,32,35)(H4,27,28,30,33)
• InChIKey: BFKUOZXULQKXMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)phenoxy]butyl}-5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanamide
• IUPAC Traditional name: N-{4-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)phenoxy]butyl}-5-{2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl}pentanamide
• Synonyms: Pyrimethamine Biotin

Database IDs

• PubChem SID: 164233122
• PubChem CID: 46782828

CALCULATED PROPERTIES

• Acid pKa: 13.492459
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): 0.35003236
• LogD (pH = 7.4): 1.607562
• Log P: 2.1285417
• Molar Refractivity: 147.5112 cm^3
• Polarizability: 56.983524 Å^3
• Polar Surface Area: 157.28 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - P997255

Biotin derivative.