ethyl 5-amino-1-(4,5-dimethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-1H-pyrazole-4-carboxylate

• ChemBase ID: 115114
• Molecular Formular: C12H15N5O3
• Molecular Mass: 277.2792
• Monoisotopic Mass: 277.11748937
• SMILES: n1(c2[nH]c(=O)c(c(n2)C)C)c(c(cn1)C(=O)OCC)N
• Canonical SMILES: CCOC(=O)c1cnn(c1N)c1nc(C)c(c(=O)[nH]1)C
• InChI: InChI=1S/C12H15N5O3/c1-4-20-11(19)8-5-14-17(9(8)13)12-15-7(3)6(2)10(18)16-12/h5H,4,13H2,1-3H3,(H,15,16,18)
• InChIKey: PZBSZTSZBRMIOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-1-(4,5-dimethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-amino-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazole-4-carboxylate
• Synonyms: ethyl 5-amino-1-(4,5-dimethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-1{H}-pyrazole-4-carboxylate

Database IDs

• MDL Number: MFCD16631647
• PubChem SID: 162099903
• PubChem CID: 33676539

CALCULATED PROPERTIES

• Acid pKa: 10.756286
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7106417
• LogD (pH = 7.4): 0.71053416
• Log P: 0.71070427
• Molar Refractivity: 84.0949 cm^3
• Polarizability: 26.660286 Å^3
• Polar Surface Area: 111.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.21506

Product Information

• Purity: 95+%