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

• ChemBase ID: 198799
• Molecular Formular: C22H23N5O4
• Molecular Mass: 421.44912
• Monoisotopic Mass: 421.17500424
• SMILES: N1(C(=O)NC(=O)/C(=C/NN2C(c3cnccc3)CCCC2)/C1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=O)NC(=O)/C(=C/NN2CCCCC2c2cccnc2)/C1=O
• InChI: InChI=1S/C22H23N5O4/c1-31-17-9-7-16(8-10-17)27-21(29)18(20(28)25-22(27)30)14-24-26-12-3-2-6-19(26)15-5-4-11-23-13-15/h4-5,7-11,13-14,19,24H,2-3,6,12H2,1H3,(H,25,28,30)/b18-14-
• InChIKey: HETXIURXTGWMII-JXAWBTAJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254709
• PubChem CID: 5912425

CALCULATED PROPERTIES

• Acid pKa: 7.530314
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.0703927
• LogD (pH = 7.4): 0.8375887
• Log P: 1.0746831
• Molar Refractivity: 122.9795 cm^3
• Polarizability: 43.323063 Å^3
• Polar Surface Area: 103.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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