ethyl 4-(6-bromopyridin-3-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

• ChemBase ID: 140990
• Molecular Formular: C13H14BrN3O3
• Molecular Mass: 340.17256
• Monoisotopic Mass: 339.02185332
• SMILES: CCOC(=O)C1=C(NC(=O)NC1c1ccc(nc1)Br)C
• Canonical SMILES: CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(nc1)Br
• InChI: InChI=1S/C13H14BrN3O3/c1-3-20-12(18)10-7(2)16-13(19)17-11(10)8-4-5-9(14)15-6-8/h4-6,11H,3H2,1-2H3,(H2,16,17,19)
• InChIKey: ZZYCUXWANLPLHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(6-bromopyridin-3-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 4-(6-bromopyridin-3-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• Synonyms: Ethyl 4-(6-Bromopyridin-3-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate; 4-(6-Bromopyridin-3-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid ethyl ester; 4-(6-溴吡啶-3-基)-6-甲基-2-氧-1,2,3,4-四氢嘧啶-5-羧酸乙酯

Database IDs

• MDL Number: MFCD08276888
• PubChem SID: 24884958; 162235226
• PubChem CID: 16218210

CALCULATED PROPERTIES

• Acid pKa: 12.074594
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.99688774
• LogD (pH = 7.4): 0.9968962
• Log P: 0.99690455
• Molar Refractivity: 77.742 cm^3
• Polarizability: 29.300344 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235-239 °C

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C13H14BrN3O3

DETAILS

Sigma Aldrich - 668087

Packaging
1, 5 g in glass bottle