5,7-dimethyl-3-(morpholin-4-yl)-5H,6H,7H,8H-pyrimido[4,5-e][1,2,4]triazine-6,8-dione

• ChemBase ID: 185509
• Molecular Formular: C11H14N6O3
• Molecular Mass: 278.26726
• Monoisotopic Mass: 278.11273834
• SMILES: c12n(c(=O)n(c(=O)c2nnc(n1)N1CCOCC1)C)C
• Canonical SMILES: O=c1n(C)c2nc(nnc2c(=O)n1C)N1CCOCC1
• InChI: InChI=1S/C11H14N6O3/c1-15-8-7(9(18)16(2)11(15)19)13-14-10(12-8)17-3-5-20-6-4-17/h3-6H2,1-2H3
• InChIKey: PPCIMELETGXCIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethyl-3-(morpholin-4-yl)-5H,6H,7H,8H-pyrimido[4,5-e][1,2,4]triazine-6,8-dione
• IUPAC Traditional name: 5,7-dimethyl-3-(morpholin-4-yl)pyrimido[4,5-e][1,2,4]triazine-6,8-dione

Database IDs

• PubChem SID: 164241419
• PubChem CID: 6401692

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.5199533
• LogD (pH = 7.4): -0.5199533
• Log P: -0.5199533
• Molar Refractivity: 71.7069 cm^3
• Polarizability: 25.188873 Å^3
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds