6-amino-5-bromo-1-ethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 233814
• Molecular Formular: C6H8BrN3O2
• Molecular Mass: 234.05062
• Monoisotopic Mass: 232.97998851
• SMILES: n1(c(c(c(=O)[nH]c1=O)Br)N)CC
• Canonical SMILES: CCn1c(N)c(Br)c(=O)[nH]c1=O
• InChI: InChI=1S/C6H8BrN3O2/c1-2-10-4(8)3(7)5(11)9-6(10)12/h2,8H2,1H3,(H,9,11,12)
• InChIKey: DVZWWTRLSAYQKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-5-bromo-1-ethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-5-bromo-1-ethyl-3H-pyrimidine-2,4-dione
• Synonyms: 6-amino-5-bromo-1-ethylpyrimidine-2,4(1H,3H)-dione

Database IDs

• CAS Number: 131598-61-3
• MDL Number: MFCD05253023
• PubChem SID: 164289724
• PubChem CID: 1446096

CALCULATED PROPERTIES

• Acid pKa: 8.301934
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.048802488
• LogD (pH = 7.4): -0.0011735983
• Log P: 0.049487274
• Molar Refractivity: 56.1599 cm^3
• Polarizability: 17.450743 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.48

Product Information

• Purity: 95%