3-(2-methylbutan-2-yl)-1H,2H,3H,4H,5H,6H,7H-cyclopenta[d]pyrimidine-2,4-dione

• ChemBase ID: 192684
• Molecular Formular: C12H18N2O2
• Molecular Mass: 222.28352
• Monoisotopic Mass: 222.13682783
• SMILES: n1(c(=O)c2c([nH]c1=O)CCC2)C(CC)(C)C
• Canonical SMILES: CCC(n1c(=O)[nH]c2c(c1=O)CCC2)(C)C
• InChI: InChI=1S/C12H18N2O2/c1-4-12(2,3)14-10(15)8-6-5-7-9(8)13-11(14)16/h4-7H2,1-3H3,(H,13,16)
• InChIKey: REVGNUIMKCBNQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248594
• PubChem CID: 694197

CALCULATED PROPERTIES

• Acid pKa: 11.440185
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6012863
• LogD (pH = 7.4): 1.6012477
• Log P: 1.6012868
• Molar Refractivity: 62.0936 cm^3
• Polarizability: 23.564058 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds