(5Z)-1-(2-chlorophenyl)-5-({[2-(pyridin-3-yl)piperidin-1-yl]amino}methylidene)-1,3-diazinane-2,4,6-trione

• ChemBase ID: 188186
• Molecular Formular: C21H20ClN5O3
• Molecular Mass: 425.8682
• Monoisotopic Mass: 425.12546721
• SMILES: N1(C(=O)NC(=O)/C(=C/NN2C(c3cnccc3)CCCC2)/C1=O)c1c(Cl)cccc1
• Canonical SMILES: O=C1NC(=O)N(C(=O)/C/1=C\NN1CCCCC1c1cccnc1)c1ccccc1Cl
• InChI: InChI=1S/C21H20ClN5O3/c22-16-7-1-2-9-18(16)27-20(29)15(19(28)25-21(27)30)13-24-26-11-4-3-8-17(26)14-6-5-10-23-12-14/h1-2,5-7,9-10,12-13,17,24H,3-4,8,11H2,(H,25,28,30)/b15-13-
• InChIKey: SRMQPPJTSNXABZ-SQFISAMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5Z)-1-(2-chlorophenyl)-5-({[2-(pyridin-3-yl)piperidin-1-yl]amino}methylidene)-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: (5Z)-1-(2-chlorophenyl)-5-({[2-(pyridin-3-yl)piperidin-1-yl]amino}methylidene)-1,3-diazinane-2,4,6-trione

Database IDs

• PubChem SID: 164244096
• PubChem CID: 5911365

CALCULATED PROPERTIES

• Acid pKa: 7.274862
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.8289523
• LogD (pH = 7.4): 1.474858
• Log P: 1.836399
• Molar Refractivity: 121.3211 cm^3
• Polarizability: 42.70645 Å^3
• Polar Surface Area: 94.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Z/E (1:1)
• Classification: Derivatives & analogs of Natural Compounds