[amino(pyrazin-2-yl)methylidene]amino 2-chloropyridine-4-carboxylate

• ChemBase ID: 86727
• Molecular Formular: C11H8ClN5O2
• Molecular Mass: 277.66652
• Monoisotopic Mass: 277.0366522
• SMILES: N(=C(\c1cnccn1)/N)/OC(=O)c1ccnc(c1)Cl
• Canonical SMILES: Clc1nccc(c1)C(=O)O/N=C(/c1cnccn1)\N
• InChI: InChI=1S/C11H8ClN5O2/c12-9-5-7(1-2-16-9)11(18)19-17-10(13)8-6-14-3-4-15-8/h1-6H,(H2,13,17)
• InChIKey: CGCMQUAQAJLTLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [amino(pyrazin-2-yl)methylidene]amino 2-chloropyridine-4-carboxylate
• IUPAC Traditional name: [amino(pyrazin-2-yl)methylidene]amino 2-chloropyridine-4-carboxylate
• Synonyms: O2-[(2-chloro-4-pyridyl)carbonyl]pyrazine-2-carbohydroximamide

Database IDs

• MDL Number: MFCD00833038
• PubChem SID: 162073843
• PubChem CID: 9583151

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.64465344
• LogD (pH = 7.4): 0.64465487
• Log P: 0.64465487
• Molar Refractivity: 67.9256 cm^3
• Polarizability: 25.565271 Å^3
• Polar Surface Area: 103.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true