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

• ChemBase ID: 185350
• Molecular Formular: C9H10N6O3
• Molecular Mass: 250.2141
• Monoisotopic Mass: 250.08143821
• SMILES: c12nc(nnc2c(=O)[nH]c(=O)[nH]1)N1CCOCC1
• Canonical SMILES: O=c1[nH]c2nc(nnc2c(=O)[nH]1)N1CCOCC1
• InChI: InChI=1S/C9H10N6O3/c16-7-5-6(11-9(17)12-7)10-8(14-13-5)15-1-3-18-4-2-15/h1-4H2,(H2,10,11,12,14,16,17)
• InChIKey: NUWHKWFUYSANPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241260
• PubChem CID: 6401322

CALCULATED PROPERTIES

• Acid pKa: 8.669068
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.042013604
• LogD (pH = 7.4): 0.019816795
• Log P: 0.04230455
• Molar Refractivity: 63.6943 cm^3
• Polarizability: 21.57147 Å^3
• Polar Surface Area: 109.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds