4-amino-2-(pyridin-4-yl)pyrimidine-5-carbonitrile

• ChemBase ID: 86080
• Molecular Formular: C10H7N5
• Molecular Mass: 197.19608
• Monoisotopic Mass: 197.07014525
• SMILES: n1c(c(cnc1c1ccncc1)C#N)N
• Canonical SMILES: N#Cc1cnc(nc1N)c1ccncc1
• InChI: InChI=1S/C10H7N5/c11-5-8-6-14-10(15-9(8)12)7-1-3-13-4-2-7/h1-4,6H,(H2,12,14,15)
• InChIKey: DHNOAUDHLPLXQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-(pyridin-4-yl)pyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-amino-2-(pyridin-4-yl)pyrimidine-5-carbonitrile
• Synonyms: 4-amino-2-(4-pyridyl)pyrimidine-5-carbonitrile; 4-Amino-2-(pyridin-4-yl)pyrimidine-5-carbonitrile

Database IDs

• CAS Number: 61310-40-5
• MDL Number: MFCD00173701
• PubChem SID: 162073196
• PubChem CID: 6710840

CALCULATED PROPERTIES

• Acid pKa: 18.331871
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.86120325
• LogD (pH = 7.4): 0.86354065
• Log P: 0.8635705
• Molar Refractivity: 66.712 cm^3
• Polarizability: 20.88844 Å^3
• Polar Surface Area: 88.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%