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

• ChemBase ID: 8769
• Molecular Formular: C5H5F3N4O
• Molecular Mass: 194.1146096
• Monoisotopic Mass: 194.04154546
• SMILES: n1(c(nc(cc1=O)C(F)(F)F)N)N
• Canonical SMILES: Nn1c(N)nc(cc1=O)C(F)(F)F
• InChI: InChI=1S/C5H5F3N4O/c6-5(7,8)2-1-3(13)12(10)4(9)11-2/h1H,10H2,(H2,9,11)
• InChIKey: RXJGGWLLRAKHDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 95095-71-9
• MDL Number: MFCD00068010
• PubChem SID: 160972076
• PubChem CID: 1485918

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.28410023
• LogD (pH = 7.4): -0.2816094
• Log P: -0.28157753
• Molar Refractivity: 39.1532 cm^3
• Polarizability: 13.2628975 Å^3
• Polar Surface Area: 84.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219 °C; 217-219°C; 226-228°C

Safety Information

• Storage Warning: Harmful/Irritant
• TSCA Listed: false

Product Information

• Purity: >95%