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

• ChemBase ID: 186837
• Molecular Formular: C16H19N5O3
• Molecular Mass: 329.35376
• Monoisotopic Mass: 329.14878949
• SMILES: N1(C(=O)NC(=O)/C(=C/NN2C(c3cnccc3)CCCC2)/C1=O)C
• Canonical SMILES: CN1C(=O)NC(=O)/C(=C/NN2CCCCC2c2cccnc2)/C1=O
• InChI: InChI=1S/C16H19N5O3/c1-20-15(23)12(14(22)19-16(20)24)10-18-21-8-3-2-6-13(21)11-5-4-7-17-9-11/h4-5,7,9-10,13,18H,2-3,6,8H2,1H3,(H,19,22,24)/b12-10-
• InChIKey: ZIFUSARHMMUVJC-BENRWUELSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242747
• PubChem CID: 5900676

CALCULATED PROPERTIES

• Acid pKa: 8.060032
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.4270909
• LogD (pH = 7.4): -0.51044434
• Log P: -0.42560413
• Molar Refractivity: 96.7387 cm^3
• Polarizability: 33.094654 Å^3
• Polar Surface Area: 94.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds