ethyl 6-(dimethoxymethyl)-2-(propan-2-yl)pyrimidine-4-carboxylate

• ChemBase ID: 803684
• Molecular Formular: C13H20N2O4
• Molecular Mass: 268.3089
• Monoisotopic Mass: 268.14230713
• SMILES: c1c(nc(nc1C(OC)OC)C(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(nc(n1)C(C)C)C(OC)OC
• InChI: InChI=1S/C13H20N2O4/c1-6-19-12(16)9-7-10(13(17-4)18-5)15-11(14-9)8(2)3/h7-8,13H,6H2,1-5H3
• InChIKey: NJAHJHPJLVNKBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-(dimethoxymethyl)-2-(propan-2-yl)pyrimidine-4-carboxylate
• IUPAC Traditional name: ethyl 6-(dimethoxymethyl)-2-isopropylpyrimidine-4-carboxylate
• Synonyms: ETHYL 6-(DIMETHOXYMETHYL)-2-ISOPROPYLPYRIMIDINE-4-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3709583
• LogD (pH = 7.4): 2.3709586
• Log P: 2.3709586
• Molar Refractivity: 69.9445 cm^3
• Polarizability: 27.214172 Å^3
• Polar Surface Area: 70.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%