1-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 115931
• Molecular Formular: C13H12N4O2
• Molecular Mass: 256.25998
• Monoisotopic Mass: 256.09602564
• SMILES: [nH]1c(=O)n(ccc1=O)CCc1nc2c([nH]1)cccc2
• Canonical SMILES: O=c1ccn(c(=O)[nH]1)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C13H12N4O2/c18-12-6-8-17(13(19)16-12)7-5-11-14-9-3-1-2-4-10(9)15-11/h1-4,6,8H,5,7H2,(H,14,15)(H,16,18,19)
• InChIKey: QREKMFKBXSFVHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-3H-pyrimidine-2,4-dione
• Synonyms: 1-[2-(1H-benzimidazol-2-yl)ethyl]pyrimidine-2,4(1H,3H)-dione

Database IDs

• MDL Number: MFCD21091753
• PubChem SID: 162100709
• PubChem CID: 52903617

CALCULATED PROPERTIES

• Acid pKa: 9.758212
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.46277034
• LogD (pH = 7.4): 0.6835933
• Log P: 0.68929553
• Molar Refractivity: 68.4155 cm^3
• Polarizability: 27.138994 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.278

Product Information

• Purity: 95%