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

• ChemBase ID: 114915
• Molecular Formular: C9H8ClN3O2
• Molecular Mass: 225.63172
• Monoisotopic Mass: 225.03050419
• SMILES: n1(c(=O)n(c2c(c1=O)c(ccn2)Cl)C)C
• Canonical SMILES: Clc1ccnc2c1c(=O)n(c(=O)n2C)C
• InChI: InChI=1S/C9H8ClN3O2/c1-12-7-6(5(10)3-4-11-7)8(14)13(2)9(12)15/h3-4H,1-2H3
• InChIKey: KVVRJCBILSPHSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986379
• PubChem SID: 162100254
• PubChem CID: 14304684

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8155163
• LogD (pH = 7.4): 0.81551945
• Log P: 0.8155195
• Molar Refractivity: 54.7501 cm^3
• Polarizability: 20.29622 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.02

Product Information

• Purity: 95%