5-chloro-6-ethyl-1,3-dimethyl-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione

• ChemBase ID: 114913
• Molecular Formular: C11H12ClN3O2
• Molecular Mass: 253.68488
• Monoisotopic Mass: 253.06180432
• SMILES: n1(c(=O)n(c2c(c1=O)c(c(cn2)CC)Cl)C)C
• Canonical SMILES: CCc1cnc2c(c1Cl)c(=O)n(c(=O)n2C)C
• InChI: InChI=1S/C11H12ClN3O2/c1-4-6-5-13-9-7(8(6)12)10(16)15(3)11(17)14(9)2/h5H,4H2,1-3H3
• InChIKey: RLJBUWFQNDOBNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-ethyl-1,3-dimethyl-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione
• IUPAC Traditional name: 5-chloro-6-ethyl-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
• Synonyms: 5-chloro-6-ethyl-1,3-dimethylpyrido[2,3-{d}]pyrimidine-2,4(1{H},3{H})-dione

Database IDs

• MDL Number: MFCD11986377
• PubChem SID: 162099950
• PubChem CID: 33676489

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7735013
• LogD (pH = 7.4): 1.7735094
• Log P: 1.7735095
• Molar Refractivity: 64.3923 cm^3
• Polarizability: 23.863699 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.79

Product Information

• Purity: 95+%