ethyl 5-amino-1-(4,6-dimethylpyrimidin-2-yl)-1H-pyrazole-4-carboxylate

• ChemBase ID: 60837
• Molecular Formular: C12H15N5O2
• Molecular Mass: 261.2798
• Monoisotopic Mass: 261.12257475
• SMILES: n1(c(c(cn1)C(=O)OCC)N)c1nc(cc(n1)C)C
• Canonical SMILES: CCOC(=O)c1cnn(c1N)c1nc(C)cc(n1)C
• InChI: InChI=1S/C12H15N5O2/c1-4-19-11(18)9-6-14-17(10(9)13)12-15-7(2)5-8(3)16-12/h5-6H,4,13H2,1-3H3
• InChIKey: CXLVWGJEYPJEAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-1-(4,6-dimethylpyrimidin-2-yl)-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-amino-1-(4,6-dimethylpyrimidin-2-yl)pyrazole-4-carboxylate
• Synonyms: Ethyl 5-amino-1-(4,6-dimethylpyrimidin-2-yl)-1H-pyrazole-4-carboxylate

Database IDs

• CAS Number: 91644-39-2
• MDL Number: MFCD00709888
• PubChem SID: 162026578
• PubChem CID: 692270

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3476818
• LogD (pH = 7.4): 1.3477297
• Log P: 1.3477303
• Molar Refractivity: 70.9406 cm^3
• Polarizability: 25.947918 Å^3
• Polar Surface Area: 95.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.289

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%