2,3-diamino-5-bromo-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 42535
• Molecular Formular: C5H4BrF3N4O
• Molecular Mass: 273.0106696
• Monoisotopic Mass: 271.95205743
• SMILES: c1(c(c(=O)n(c(n1)N)N)Br)C(F)(F)F
• Canonical SMILES: Nn1c(N)nc(c(c1=O)Br)C(F)(F)F
• InChI: InChI=1S/C5H4BrF3N4O/c6-1-2(5(7,8)9)12-4(10)13(11)3(1)14/h11H2,(H2,10,12)
• InChIKey: MQGUIHMFRJISAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-diamino-5-bromo-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2,3-diamino-5-bromo-6-(trifluoromethyl)pyrimidin-4-one
• Synonyms: 2,3-Diamino-5-bromo-6-(trifluoromethyl)-4(3H)-pyrimidinone; 5-Bromo-2,3-diamino-6-(trifluoromethyl)-4-(3H)-pyrimidone 97%

Database IDs

• CAS Number: 95095-46-8
• MDL Number: MFCD00214813
• PubChem SID: 162047298
• PubChem CID: 2773950

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5434133
• LogD (pH = 7.4): 0.5439097
• Log P: 0.5439161
• Molar Refractivity: 46.7625 cm^3
• Polarizability: 16.45691 Å^3
• Polar Surface Area: 84.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 - 228 °C; 226-228°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%