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

• ChemBase ID: 191859
• Molecular Formular: C12H8ClN5O2
• Molecular Mass: 289.67722
• Monoisotopic Mass: 289.0366522
• SMILES: n1(c(=O)[nH]c2c(c1=O)nc(nn2)c1ccc(cc1)Cl)C
• Canonical SMILES: Clc1ccc(cc1)c1nnc2c(n1)c(=O)n(c(=O)[nH]2)C
• InChI: InChI=1S/C12H8ClN5O2/c1-18-11(19)8-10(15-12(18)20)17-16-9(14-8)6-2-4-7(13)5-3-6/h2-5H,1H3,(H,15,17,20)
• InChIKey: RYUXYMAZPDLYTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247769
• PubChem CID: 6401616

CALCULATED PROPERTIES

• Acid pKa: 10.377106
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.555784
• LogD (pH = 7.4): 2.555348
• Log P: 2.5557895
• Molar Refractivity: 85.3578 cm^3
• Polarizability: 26.917475 Å^3
• Polar Surface Area: 88.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds