[amino(3-chloropyrazin-2-yl)methylidene]amino N-phenylcarbamate

• ChemBase ID: 82799
• Molecular Formular: C12H10ClN5O2
• Molecular Mass: 291.6931
• Monoisotopic Mass: 291.05230227
• SMILES: N(=C(\c1c(nccn1)Cl)/N)/OC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)O/N=C(/c1nccnc1Cl)\N
• InChI: InChI=1S/C12H10ClN5O2/c13-10-9(15-6-7-16-10)11(14)18-20-12(19)17-8-4-2-1-3-5-8/h1-7H,(H2,14,18)(H,17,19)
• InChIKey: KKRPNRWUECVHPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [amino(3-chloropyrazin-2-yl)methylidene]amino N-phenylcarbamate
• IUPAC Traditional name: [amino(3-chloropyrazin-2-yl)methylidene]amino N-phenylcarbamate
• Synonyms: N'-[(anilinocarbonyl)oxy]-3-chloropyrazine-2-carboximidamide

Database IDs

• MDL Number: MFCD00097460
• PubChem SID: 162069918
• PubChem CID: 9582243

CALCULATED PROPERTIES

• Acid pKa: 12.376368
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.7158517
• LogD (pH = 7.4): 1.7158475
• Log P: 1.7158518
• Molar Refractivity: 74.5438 cm^3
• Polarizability: 27.60827 Å^3
• Polar Surface Area: 102.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true