phenyl N-(4,6-dimethoxypyrimidin-2-yl)carbamate

• ChemBase ID: 68989
• Molecular Formular: C13H13N3O4
• Molecular Mass: 275.26002
• Monoisotopic Mass: 275.09060591
• SMILES: c1(nc(cc(n1)OC)OC)NC(=O)Oc1ccccc1
• Canonical SMILES: COc1cc(OC)nc(n1)NC(=O)Oc1ccccc1
• InChI: InChI=1S/C13H13N3O4/c1-18-10-8-11(19-2)15-12(14-10)16-13(17)20-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,14,15,16,17)
• InChIKey: MESPVSMSORHLAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl N-(4,6-dimethoxypyrimidin-2-yl)carbamate
• IUPAC Traditional name: phenyl N-(4,6-dimethoxypyrimidin-2-yl)carbamate
• Synonyms: 2-((Phenoxycarbonyl)amino)-4,6-dimethoxypyrimidine; 4,6-Dimethoxy-2-(phenoxycarbonyl)aminopyrimidine; 4,6-Dimethoxy-2-[(phenoxycarbonyl)amino]pyrimidine

Database IDs

• CAS Number: 89392-03-0
• MDL Number: MFCD02947731
• PubChem SID: 162034719
• PubChem CID: 10945667

CALCULATED PROPERTIES

• Acid pKa: 13.357057
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.11701
• LogD (pH = 7.4): 3.117053
• Log P: 3.117054
• Molar Refractivity: 72.4859 cm^3
• Polarizability: 26.9559 Å^3
• Polar Surface Area: 82.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%