N-(2-chloro-4-methylpyridin-3-yl)-2-[(2H5)cyclopropylamino]pyridine-3-carboxamide

• ChemBase ID: 164457
• Molecular Formular: C15H15ClN4O
• Molecular Mass: 302.7588
• Monoisotopic Mass: 302.0934388
• SMILES: n1ccc(c(c1Cl)NC(=O)c1c(nccc1)NC1CC1)C
• Canonical SMILES: O=C(c1cccnc1NC1CC1)Nc1c(C)ccnc1Cl
• InChI: InChI=1S/C15H15ClN4O/c1-9-6-8-17-13(16)12(9)20-15(21)11-3-2-7-18-14(11)19-10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,19)(H,20,21)
• InChIKey: GURGGHUREHGAMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloro-4-methylpyridin-3-yl)-2-[(^2H₅)cyclopropylamino]pyridine-3-carboxamide
• IUPAC Traditional name: N-(2-chloro-4-methylpyridin-3-yl)-2-[(^2H₅)cyclopropylamino]pyridine-3-carboxamide
• Synonyms: Cyclor-d5; N-(2-Chloro-4-methyl-3-pyridinyl)-2-(cyclopropyl-d5-amino)-3-pyridine-carboxamide

Database IDs

• PubChem SID: 162258592
• PubChem CID: 45038653

CALCULATED PROPERTIES

• Molar Refractivity: 85.9035 cm^3
• Polarizability: 30.808483 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.775398
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9847825
• LogD (pH = 7.4): 3.145869
• Log P: 3.1502292

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Foam

DETAILS

Toronto Research Chemicals - C369517

Intermediate in the preparation of labelled Nevirapine.

REFERENCES

• Hargrave, K., et al.: J. Med. Chem., 34, 2231 (1991)