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

• ChemBase ID: 186613
• Molecular Formular: C23H25N5O5
• Molecular Mass: 451.4751
• Monoisotopic Mass: 451.18556893
• SMILES: N1(C(=O)NC(=O)/C(=C/NN2C(c3cnccc3)CCCC2)/C1=O)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)N1C(=O)NC(=O)/C(=C/NN2CCCCC2c2cccnc2)/C1=O)OC
• InChI: InChI=1S/C23H25N5O5/c1-32-16-8-9-20(33-2)19(12-16)28-22(30)17(21(29)26-23(28)31)14-25-27-11-4-3-7-18(27)15-6-5-10-24-13-15/h5-6,8-10,12-14,18,25H,3-4,7,11H2,1-2H3,(H,26,29,31)/b17-14-
• InChIKey: JSLJZPVWYNPLOV-VKAVYKQESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242523
• PubChem CID: 5874296

CALCULATED PROPERTIES

• Acid pKa: 7.520894
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.9126438
• LogD (pH = 7.4): 0.6759638
• Log P: 0.9170118
• Molar Refractivity: 129.4427 cm^3
• Polarizability: 45.863987 Å^3
• Polar Surface Area: 113.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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