ethyl 4-chloro-2-(pyrimidin-2-yl)pyrimidine-5-carboxylate

• ChemBase ID: 53739
• Molecular Formular: C11H9ClN4O2
• Molecular Mass: 264.66776
• Monoisotopic Mass: 264.04140323
• SMILES: n1c(c(C(=O)OCC)cnc1c1ncccn1)Cl
• Canonical SMILES: CCOC(=O)c1cnc(nc1Cl)c1ncccn1
• InChI: InChI=1S/C11H9ClN4O2/c1-2-18-11(17)7-6-15-10(16-8(7)12)9-13-4-3-5-14-9/h3-6H,2H2,1H3
• InChIKey: IPCQJBGFNQPEOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloro-2-(pyrimidin-2-yl)pyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 4-chloro-2-(pyrimidin-2-yl)pyrimidine-5-carboxylate
• Synonyms: Ethyl 4-chloro-2-(pyrimidin-2-yl)pyrimidine-5-carboxylate

Database IDs

• MDL Number: MFCD18157672
• PubChem SID: 162058502
• PubChem CID: 53396476

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4337583
• LogD (pH = 7.4): 2.4337583
• Log P: 2.4337583
• Molar Refractivity: 87.7126 cm^3
• Polarizability: 24.703657 Å^3
• Polar Surface Area: 77.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160 °C; 158-160°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%