4-({7-hydroxy-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}amino)benzonitrile

• ChemBase ID: 53137
• Molecular Formular: C14H12N4O
• Molecular Mass: 252.27128
• Monoisotopic Mass: 252.10111102
• SMILES: c12c(ncnc1Nc1ccc(cc1)C#N)C(CC2)O
• Canonical SMILES: N#Cc1ccc(cc1)Nc1ncnc2c1CCC2O
• InChI: InChI=1S/C14H12N4O/c15-7-9-1-3-10(4-2-9)18-14-11-5-6-12(19)13(11)16-8-17-14/h1-4,8,12,19H,5-6H2,(H,16,17,18)
• InChIKey: YKTSVZRWKHWINV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({7-hydroxy-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}amino)benzonitrile
• IUPAC Traditional name: 4-({7-hydroxy-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}amino)benzonitrile
• Synonyms: 4-(7-Hydroxy-6,7-dihydro-5H-cyclopenta-[d]pyrimidin-4-ylamino)benzonitrile

Database IDs

• CAS Number: 105365-76-2
• MDL Number: MFCD00871515
• PubChem SID: 162057900
• PubChem CID: 164116

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.681732
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9402776
• LogD (pH = 7.4): 1.9506168
• Log P: 1.9507506
• Molar Refractivity: 71.1932 cm^3
• Polarizability: 26.433912 Å^3
• Polar Surface Area: 81.83 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%