(1S,9S)-11-(2-{[1-(4-chlorophenyl)-4-hydroxy-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}acetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 204416
• Molecular Formular: C23H21ClN4O4S
• Molecular Mass: 484.95524
• Monoisotopic Mass: 484.09720385
• SMILES: c1(n(c(=O)cc(n1)O)c1ccc(cc1)Cl)SCC(=O)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2
• Canonical SMILES: Clc1ccc(cc1)n1c(=O)cc(nc1SCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)O
• InChI: InChI=1S/C23H21ClN4O4S/c24-16-4-6-17(7-5-16)28-21(31)9-19(29)25-23(28)33-13-22(32)26-10-14-8-15(12-26)18-2-1-3-20(30)27(18)11-14/h1-7,9,14-15,29H,8,10-13H2
• InChIKey: IAROKPQUZIMSAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-11-(2-{[1-(4-chlorophenyl)-4-hydroxy-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}acetyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9S)-11-(2-{[1-(4-chlorophenyl)-4-hydroxy-6-oxopyrimidin-2-yl]sulfanyl}acetyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164260326
• PubChem CID: 16401131

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 6.96076
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1918077
• LogD (pH = 7.4): 1.6329707
• Log P: 2.2065814
• Molar Refractivity: 138.1093 cm^3
• Polarizability: 47.99379 Å^3
• Polar Surface Area: 93.52 Å^2

PROPERTIES

Product Information

• Description: Tautomers
• Classification: Derivatives & analogs of Natural Compounds