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

• ChemBase ID: 191959
• Molecular Formular: C11H8N6O2
• Molecular Mass: 256.22022
• Monoisotopic Mass: 256.07087353
• SMILES: n1(c(=O)[nH]c2c(c1=O)nc(nn2)c1ncccc1)C
• Canonical SMILES: Cn1c(=O)[nH]c2c(c1=O)nc(nn2)c1ccccn1
• InChI: InChI=1S/C11H8N6O2/c1-17-10(18)7-9(14-11(17)19)16-15-8(13-7)6-4-2-3-5-12-6/h2-5H,1H3,(H,14,16,19)
• InChIKey: KBRNFEOSBIPBFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247869
• PubChem CID: 6401283

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.144924
• LogD (pH = 7.4): 1.1444584
• Log P: 1.1449474
• Molar Refractivity: 78.0241 cm^3
• Polarizability: 24.144064 Å^3
• Polar Surface Area: 100.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 10.333021
• H Acceptors: 6
• H Donor: 1

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds