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

• ChemBase ID: 188037
• Molecular Formular: C21H20IN5O3
• Molecular Mass: 517.31967
• Monoisotopic Mass: 517.06108753
• SMILES: N1(C(=O)NC(=O)/C(=C/NN2C(c3cnccc3)CCCC2)/C1=O)c1ccc(cc1)I
• Canonical SMILES: Ic1ccc(cc1)N1C(=O)NC(=O)/C(=C/NN2CCCCC2c2cccnc2)/C1=O
• InChI: InChI=1S/C21H20IN5O3/c22-15-6-8-16(9-7-15)27-20(29)17(19(28)25-21(27)30)13-24-26-11-2-1-5-18(26)14-4-3-10-23-12-14/h3-4,6-10,12-13,18,24H,1-2,5,11H2,(H,25,28,30)/b17-13-
• InChIKey: NTIIWAQYKGZSTR-LGMDPLHJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243947
• PubChem CID: 16396948

CALCULATED PROPERTIES

• Acid pKa: 7.28005
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.153931
• LogD (pH = 7.4): 1.802638
• Log P: 2.1612988
• Molar Refractivity: 129.8788 cm^3
• Polarizability: 45.935513 Å^3
• Polar Surface Area: 94.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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