[amino(3-chloropyrazin-2-yl)methylidene]amino N-[4-(trifluoromethoxy)phenyl]carbamate

• ChemBase ID: 95924
• Molecular Formular: C13H9ClF3N5O3
• Molecular Mass: 375.6904696
• Monoisotopic Mass: 375.03460151
• SMILES: N(=C(\c1nccnc1Cl)/N)/OC(=O)Nc1ccc(cc1)OC(F)(F)F
• Canonical SMILES: O=C(Nc1ccc(cc1)OC(F)(F)F)O/N=C(/c1nccnc1Cl)\N
• InChI: InChI=1S/C13H9ClF3N5O3/c14-10-9(19-5-6-20-10)11(18)22-25-12(23)21-7-1-3-8(4-2-7)24-13(15,16)17/h1-6H,(H2,18,22)(H,21,23)
• InChIKey: SAEBXSJGBZGISQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [amino(3-chloropyrazin-2-yl)methylidene]amino N-[4-(trifluoromethoxy)phenyl]carbamate
• IUPAC Traditional name: [amino(3-chloropyrazin-2-yl)methylidene]amino N-[4-(trifluoromethoxy)phenyl]carbamate
• Synonyms: 3-chloro-N'-({[4-(trifluoromethoxy)anilino]carbonyl}oxy)pyrazine-2-carboximidamide

Database IDs

• MDL Number: MFCD00179164
• PubChem SID: 162082573
• PubChem CID: 9582301

CALCULATED PROPERTIES

• Acid pKa: 12.48444
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 3.1469634
• LogD (pH = 7.4): 3.14696
• Log P: 3.1469634
• Molar Refractivity: 77.6141 cm^3
• Polarizability: 29.746447 Å^3
• Polar Surface Area: 111.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true