5-[(benzyloxy)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 91980
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: [nH]1cc(COCc2ccccc2)c(=O)[nH]c1=O
• Canonical SMILES: O=c1[nH]c(=O)[nH]cc1COCc1ccccc1
• InChI: InChI=1S/C12H12N2O3/c15-11-10(6-13-12(16)14-11)8-17-7-9-4-2-1-3-5-9/h1-6H,7-8H2,(H2,13,14,15,16)
• InChIKey: QDNLNNAXVJQLJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(benzyloxy)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-[(benzyloxy)methyl]-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-[(Benzyloxy)methyl]pyrimidine-2,4(1H,3H)-dione; 5-(Benzyloxymethyl)uracil 98%

Database IDs

• CAS Number: 7295-02-5
• MDL Number: MFCD00627705
• PubChem SID: 162078678
• PubChem CID: 309850

CALCULATED PROPERTIES

• Acid pKa: 9.60814
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6270545
• LogD (pH = 7.4): 0.6244376
• Log P: 0.62708795
• Molar Refractivity: 61.4649 cm^3
• Polarizability: 23.538862 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant