4,10,12-trimethyl-3,8,10,12-tetraazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-11,13-dione

• ChemBase ID: 115422
• Molecular Formular: C12H14N4O2
• Molecular Mass: 246.26516
• Monoisotopic Mass: 246.11167571
• SMILES: n1(c(=O)n(c2c(c1=O)c1c(cn2)CC(N1)C)C)C
• Canonical SMILES: CC1Cc2c(N1)c1c(=O)n(C)c(=O)n(c1nc2)C
• InChI: InChI=1S/C12H14N4O2/c1-6-4-7-5-13-10-8(9(7)14-6)11(17)16(3)12(18)15(10)2/h5-6,14H,4H2,1-3H3
• InChIKey: JAPKHMRGRRIIOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,10,12-trimethyl-3,8,10,12-tetraazatricyclo[7.4.0.0^2,^6]trideca-1,6,8-triene-11,13-dione
• IUPAC Traditional name: 4,10,12-trimethyl-3,8,10,12-tetraazatricyclo[7.4.0.0^2,^6]trideca-1,6,8-triene-11,13-dione
• Synonyms: 2,6,8-trimethyl-3,6-dihydro-1H-pyrrolo[2',3':4,5]pyrido[2,3-d]pyrimidine-7,9(2H,8H)-dione

Database IDs

• MDL Number: MFCD16652890
• PubChem SID: 162100074
• PubChem CID: 45496404

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5887257
• LogD (pH = 7.4): 0.78742677
• Log P: 0.79071647
• Molar Refractivity: 67.8675 cm^3
• Polarizability: 24.180588 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.558

Product Information

• Purity: 95+%