3-pentyl-1H,2H,3H,4H,5H,6H,7H-cyclopenta[d]pyrimidine-2,4-dione

• ChemBase ID: 182113
• Molecular Formular: C12H18N2O2
• Molecular Mass: 222.28352
• Monoisotopic Mass: 222.13682783
• SMILES: n1(c(=O)c2c([nH]c1=O)CCC2)CCCCC
• Canonical SMILES: CCCCCn1c(=O)[nH]c2c(c1=O)CCC2
• InChI: InChI=1S/C12H18N2O2/c1-2-3-4-8-14-11(15)9-6-5-7-10(9)13-12(14)16/h2-8H2,1H3,(H,13,16)
• InChIKey: PANQLXVBDRZFBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-pentyl-1H,2H,3H,4H,5H,6H,7H-cyclopenta[d]pyrimidine-2,4-dione
• IUPAC Traditional name: 3-pentyl-1H,5H,6H,7H-cyclopenta[d]pyrimidine-2,4-dione

Database IDs

• PubChem SID: 164238023
• PubChem CID: 2055081

CALCULATED PROPERTIES

• Acid pKa: 11.453091
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7932719
• LogD (pH = 7.4): 1.7932345
• Log P: 1.7932725
• Molar Refractivity: 62.2386 cm^3
• Polarizability: 23.564058 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds