ethyl 5-amino-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-1H-pyrazole-4-carboxylate

• ChemBase ID: 60809
• Molecular Formular: C13H17N5O2
• Molecular Mass: 275.30638
• Monoisotopic Mass: 275.13822481
• SMILES: n1(c(c(c(n1)C)C(=O)OCC)N)c1nc(cc(n1)C)C
• Canonical SMILES: CCOC(=O)c1c(C)nn(c1N)c1nc(C)cc(n1)C
• InChI: InChI=1S/C13H17N5O2/c1-5-20-12(19)10-9(4)17-18(11(10)14)13-15-7(2)6-8(3)16-13/h6H,5,14H2,1-4H3
• InChIKey: IKNIRPGJQWIOLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-amino-1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazole-4-carboxylate
• Synonyms: Ethyl 5-amino-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-1H-pyrazole-4-carboxylate

Database IDs

• MDL Number: MFCD08133051
• PubChem SID: 162026550
• PubChem CID: 17122129

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4786443
• LogD (pH = 7.4): 1.4790947
• Log P: 1.4791005
• Molar Refractivity: 75.5321 cm^3
• Polarizability: 27.701838 Å^3
• Polar Surface Area: 95.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false