3-[(4-bromophenyl)methyl]-1-methyl-7-(trifluoromethyl)-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione

• ChemBase ID: 278698
• Molecular Formular: C16H11BrF3N3O2
• Molecular Mass: 414.1766496
• Monoisotopic Mass: 412.99867327
• SMILES: n1(c(=O)n(c2c(c1=O)ccc(n2)C(F)(F)F)C)Cc1ccc(Br)cc1
• Canonical SMILES: Brc1ccc(cc1)Cn1c(=O)c2ccc(nc2n(c1=O)C)C(F)(F)F
• InChI: InChI=1S/C16H11BrF3N3O2/c1-22-13-11(6-7-12(21-13)16(18,19)20)14(24)23(15(22)25)8-9-2-4-10(17)5-3-9/h2-7H,8H2,1H3
• InChIKey: ZKZGUWVVGVDKKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-bromophenyl)methyl]-1-methyl-7-(trifluoromethyl)-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione
• IUPAC Traditional name: 3-[(4-bromophenyl)methyl]-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione
• Synonyms: 3-[(4-bromophenyl)methyl]-1-methyl-7-(trifluoromethyl)-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione

Database IDs

• MDL Number: MFCD13308985
• PubChem SID: 164334608
• PubChem CID: 38665283

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9683993
• LogD (pH = 7.4): 3.9683993
• Log P: 3.9683993
• Molar Refractivity: 87.7824 cm^3
• Polarizability: 32.114986 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 4.272

Product Information

• Purity: 95%