methyl 2-(2-{[(benzyloxy)carbonyl]amino}propan-2-yl)-5-hydroxy-6-(2H3)methoxypyrimidine-4-carboxylate

• ChemBase ID: 170889
• Molecular Formular: C18H21N3O6
• Molecular Mass: 375.37584
• Monoisotopic Mass: 375.14303541
• SMILES: n1c(nc(c(c1OC)O)C(=O)OC)C(NC(=O)OCc1ccccc1)(C)C
• Canonical SMILES: COC(=O)c1nc(nc(c1O)OC)C(NC(=O)OCc1ccccc1)(C)C
• InChI: InChI=1S/C18H21N3O6/c1-18(2,21-17(24)27-10-11-8-6-5-7-9-11)16-19-12(15(23)26-4)13(22)14(20-16)25-3/h5-9,22H,10H2,1-4H3,(H,21,24)
• InChIKey: FCCMQMXYACFBJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-{[(benzyloxy)carbonyl]amino}propan-2-yl)-5-hydroxy-6-(^2H₃)methoxypyrimidine-4-carboxylate
• IUPAC Traditional name: methyl 2-(2-{[(benzyloxy)carbonyl]amino}propan-2-yl)-5-hydroxy-6-(^2H₃)methoxypyrimidine-4-carboxylate
• Synonyms: 5-Hydroxy-6-(methoxy-d3)-2-[1-methyl-1-[[(phenylmethoxy)carbonyl]amino]ethyl]-4-pyrimidinecarboxylic Acid Methyl Ester; 5-Hydroxy-2-[1-methyl-1-[[benzylcarbamoyl]amino]ethyl]-6-methoxypyrimidine-4-carboxylic Acid Methyl Ester-d3

Database IDs

• CAS Number: 1185032-53-4
• PubChem SID: 164226799
• PubChem CID: 46781835

CALCULATED PROPERTIES

• Acid pKa: 8.9710245
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.4924388
• LogD (pH = 7.4): 3.4815328
• Log P: 3.4925826
• Molar Refractivity: 96.0045 cm^3
• Polarizability: 36.89983 Å^3
• Polar Surface Area: 119.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 110-113°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - H948242

An labelled impurity of the commercial synthesis of labelled Raltegravir