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

• ChemBase ID: 114914
• Molecular Formular: C13H16ClN3O2
• Molecular Mass: 281.73804
• Monoisotopic Mass: 281.09310445
• SMILES: n1(c(=O)n(c2c(c1=O)c(c(cn2)CCCC)Cl)C)C
• Canonical SMILES: CCCCc1cnc2c(c1Cl)c(=O)n(c(=O)n2C)C
• InChI: InChI=1S/C13H16ClN3O2/c1-4-5-6-8-7-15-11-9(10(8)14)12(18)17(3)13(19)16(11)2/h7H,4-6H2,1-3H3
• InChIKey: ICUZLSSWXJEPNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986378
• PubChem SID: 162099787
• PubChem CID: 33676493

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6626387
• LogD (pH = 7.4): 2.6626468
• Log P: 2.6626468
• Molar Refractivity: 73.5943 cm^3
• Polarizability: 27.51406 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.674

Product Information

• Purity: 95+%