5-(4-phenoxyphenyl)-5-[4-(pyrimidin-2-yl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione

• ChemBase ID: 4770
• Molecular Formular: C24H22N6O4
• Molecular Mass: 458.46928
• Monoisotopic Mass: 458.17025321
• SMILES: c1ccccc1Oc1ccc(cc1)C1(C(=O)NC(=O)NC1=O)N1CCN(CC1)c1ncccn1
• Canonical SMILES: O=C1NC(=O)C(C(=O)N1)(N1CCN(CC1)c1ncccn1)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C24H22N6O4/c31-20-24(21(32)28-23(33)27-20,30-15-13-29(14-16-30)22-25-11-4-12-26-22)17-7-9-19(10-8-17)34-18-5-2-1-3-6-18/h1-12H,13-16H2,(H2,27,28,31,32,33)
• InChIKey: FMKQJGOROFNCGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-phenoxyphenyl)-5-[4-(pyrimidin-2-yl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 5-(4-phenoxyphenyl)-5-[4-(pyrimidin-2-yl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione
• Synonyms: 5-(4-PHENOXYPHENYL)-5-(4-PYRIMIDIN-2-YLPIPERAZIN-1-YL)PYRIMIDINE-2,4,6(2H,3H)-TRIONE

Database IDs

• PubChem SID: 99443588; 160968202
• PubChem CID: 10072851

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6744924
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.5126905
• LogD (pH = 7.4): 2.3342376
• Log P: 2.5167787
• Molar Refractivity: 123.0168 cm^3
• Polarizability: 46.921886 Å^3
• Polar Surface Area: 116.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.07
• LOG S: -4.17
• Solubility (Water): 3.10e-02 g/l

DETAILS

DrugBank - DB07117

Drug information: experimental