4-amino-2-(pyridin-3-yl)pyrimidine-5-carbonitrile

• ChemBase ID: 76311
• Molecular Formular: C10H7N5
• Molecular Mass: 197.19608
• Monoisotopic Mass: 197.07014525
• SMILES: n1cc(ccc1)c1nc(c(cn1)C#N)N
• Canonical SMILES: N#Cc1cnc(nc1N)c1cccnc1
• InChI: InChI=1S/C10H7N5/c11-4-8-6-14-10(15-9(8)12)7-2-1-3-13-5-7/h1-3,5-6H,(H2,12,14,15)
• InChIKey: DAPYGRCGMWLPSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-(pyridin-3-yl)pyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-amino-2-(pyridin-3-yl)pyrimidine-5-carbonitrile
• Synonyms: 4-Amino-5-cyano-2-(pyridin-3-yl)pyrimidine; 4-amino-2-(3-pyridyl)pyrimidine-5-carbonitrile

Database IDs

• CAS Number: 175205-75-1
• MDL Number: MFCD00084876
• PubChem SID: 162041217
• PubChem CID: 3275885

CALCULATED PROPERTIES

• Acid pKa: 18.291187
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.85508335
• LogD (pH = 7.4): 0.86346245
• Log P: 0.8635705
• Molar Refractivity: 66.712 cm^3
• Polarizability: 20.890171 Å^3
• Polar Surface Area: 88.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%