2-cyclopropyl-3H,4H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one

• ChemBase ID: 240331
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: c1([nH]c(=O)c2c(n1)CCC2)C1CC1
• Canonical SMILES: O=c1[nH]c(nc2c1CCC2)C1CC1
• InChI: InChI=1S/C10H12N2O/c13-10-7-2-1-3-8(7)11-9(12-10)6-4-5-6/h6H,1-5H2,(H,11,12,13)
• InChIKey: HRFUMFZRYZHYEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-3H,4H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one
• IUPAC Traditional name: 2-cyclopropyl-3H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one
• Synonyms: 2-cyclopropyl-3H,4H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD14653750
• PubChem SID: 164296241
• PubChem CID: 61381767

CALCULATED PROPERTIES

• Acid pKa: 11.470592
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.92711323
• LogD (pH = 7.4): 0.92709905
• Log P: 0.92713195
• Molar Refractivity: 49.6469 cm^3
• Polarizability: 18.662441 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.667

Product Information

• Purity: 95%