4,6,12,14-tetramethyl-2,4,6,12,14-pentaazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7,11,13-tetrone

• ChemBase ID: 121113
• Molecular Formular: C13H13N5O4
• Molecular Mass: 303.27342
• Monoisotopic Mass: 303.09675392
• SMILES: c12n(c(=O)n(c(=O)c1cc1c(n(c(=O)n(c1=O)C)C)n2)C)C
• Canonical SMILES: Cn1c2nc3c(cc2c(=O)n(c1=O)C)c(=O)n(c(=O)n3C)C
• InChI: InChI=1S/C13H13N5O4/c1-15-8-6(10(19)17(3)12(15)21)5-7-9(14-8)16(2)13(22)18(4)11(7)20/h5H,1-4H3
• InChIKey: WBKPVHNGZBBJTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6,12,14-tetramethyl-2,4,6,12,14-pentaazatricyclo[8.4.0.0^3,^8]tetradeca-1,3(8),9-triene-5,7,11,13-tetrone
• IUPAC Traditional name: 4,6,12,14-tetramethyl-2,4,6,12,14-pentaazatricyclo[8.4.0.0^3,^8]tetradeca-1,3(8),9-triene-5,7,11,13-tetrone
• Synonyms: 1,3,7,9-tetramethylpyrido[2,3-d:6,5-d']dipyrimidine-2,4,6,8(1H,3H,7H,9H)-tetraone

Database IDs

• PubChem SID: 162215466
• PubChem CID: 317993

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.33262375
• LogD (pH = 7.4): -0.33262375
• Log P: -0.33262375
• Molar Refractivity: 75.9895 cm^3
• Polarizability: 27.322227 Å^3
• Polar Surface Area: 94.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds