4-amino-2-(pyrrolidin-1-yl)pyrimidine-5-carbonitrile

• ChemBase ID: 101600
• Molecular Formular: C9H11N5
• Molecular Mass: 189.21714
• Monoisotopic Mass: 189.10144538
• SMILES: n1c(ncc(c1N)C#N)N1CCCC1
• Canonical SMILES: N#Cc1cnc(nc1N)N1CCCC1
• InChI: InChI=1S/C9H11N5/c10-5-7-6-12-9(13-8(7)11)14-3-1-2-4-14/h6H,1-4H2,(H2,11,12,13)
• InChIKey: CBQKWSSTGIRLMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-(pyrrolidin-1-yl)pyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-amino-2-(pyrrolidin-1-yl)pyrimidine-5-carbonitrile
• Synonyms: 4-amino-2-(1-pyrrolidinyl)-5-pyrimidinecarbonitrile

Database IDs

• CAS Number: 55441-53-7
• MDL Number: MFCD03644117
• PubChem SID: 162086848
• PubChem CID: 2794590

CALCULATED PROPERTIES

• Acid pKa: 18.59688
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.86051375
• LogD (pH = 7.4): 0.8639466
• Log P: 0.86399055
• Molar Refractivity: 55.3734 cm^3
• Polarizability: 19.30729 Å^3
• Polar Surface Area: 78.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%