1,6-diamino-4-(2H-1,3-benzodioxol-5-yl)-2-oxo-1,2-dihydropyridine-3,5-dicarbonitrile

• ChemBase ID: 85475
• Molecular Formular: C14H9N5O3
• Molecular Mass: 295.25296
• Monoisotopic Mass: 295.07053917
• SMILES: n1(c(c(c(c(c1=O)C#N)c1cc2c(cc1)OCO2)C#N)N)N
• Canonical SMILES: N#Cc1c(c2ccc3c(c2)OCO3)c(C#N)c(=O)n(c1N)N
• InChI: InChI=1S/C14H9N5O3/c15-4-8-12(9(5-16)14(20)19(18)13(8)17)7-1-2-10-11(3-7)22-6-21-10/h1-3H,6,17-18H2
• InChIKey: JCVXDXVSVBIWLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-diamino-4-(2H-1,3-benzodioxol-5-yl)-2-oxo-1,2-dihydropyridine-3,5-dicarbonitrile
• IUPAC Traditional name: 1,2-diamino-4-(2H-1,3-benzodioxol-5-yl)-6-oxopyridine-3,5-dicarbonitrile
• Synonyms: 1,6-diamino-4-(1,3-benzodioxol-5-yl)-2-oxo-1,2-dihydropyridine-3,5-dicarbonitrile

Database IDs

• MDL Number: MFCD00176145
• PubChem SID: 162072591
• PubChem CID: 691005

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.17017964
• LogD (pH = 7.4): -0.1701534
• Log P: -0.17015307
• Molar Refractivity: 85.6414 cm^3
• Polarizability: 28.083559 Å^3
• Polar Surface Area: 138.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true