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

• ChemBase ID: 186470
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: N1(C(=O)NC(=O)/C(=C/NN2C(c3cnccc3)CCCC2)/C1=O)CC=C
• Canonical SMILES: C=CCN1C(=O)NC(=O)/C(=C/NN2CCCCC2c2cccnc2)/C1=O
• InChI: InChI=1S/C18H21N5O3/c1-2-9-22-17(25)14(16(24)21-18(22)26)12-20-23-10-4-3-7-15(23)13-6-5-8-19-11-13/h2,5-6,8,11-12,15,20H,1,3-4,7,9-10H2,(H,21,24,26)/b14-12-
• InChIKey: BLCWKTNERRHLLE-OWBHPGMISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242380
• PubChem CID: 6292669

CALCULATED PROPERTIES

• Acid pKa: 8.045034
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.3041175
• LogD (pH = 7.4): 0.21811312
• Log P: 0.3056457
• Molar Refractivity: 105.9014 cm^3
• Polarizability: 36.513565 Å^3
• Polar Surface Area: 94.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds