4,6-dimethyl-13-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1(10),2,8-triene-5,7,14-trione

• ChemBase ID: 256685
• Molecular Formular: C12H11N3O4
• Molecular Mass: 261.23344
• Monoisotopic Mass: 261.07495585
• SMILES: n1(c(=O)n(c(=O)c2c1nc1C(=O)OCCc1c2)C)C
• Canonical SMILES: O=C1OCCc2c1nc1c(c2)c(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C12H11N3O4/c1-14-9-7(10(16)15(2)12(14)18)5-6-3-4-19-11(17)8(6)13-9/h5H,3-4H2,1-2H3
• InChIKey: CXMAISMWIMCQJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-13-oxa-2,4,6-triazatricyclo[8.4.0.0^3,^8]tetradeca-1(10),2,8-triene-5,7,14-trione
• IUPAC Traditional name: 4,6-dimethyl-13-oxa-2,4,6-triazatricyclo[8.4.0.0^3,^8]tetradeca-1(10),2,8-triene-5,7,14-trione
• Synonyms: 1,3-dimethyl-6,7-dihydro-1H-pyrano[4',3':5,6]pyrido[2,3-d]pyrimidine-2,4,9(3H)-trione

Database IDs

• MDL Number: MFCD11099438
• PubChem SID: 164312595
• PubChem CID: 39869596

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.4406906
• LogD (pH = 7.4): 0.4406906
• Log P: 0.4406906
• Molar Refractivity: 64.9082 cm^3
• Polarizability: 23.959993 Å^3
• Polar Surface Area: 79.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.869

Product Information

• Purity: 95%