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

• ChemBase ID: 115116
• Molecular Formular: C13H17N5O3
• Molecular Mass: 291.30578
• Monoisotopic Mass: 291.13313943
• SMILES: n1(c2[nH]c(=O)c(c(n2)C)CC)c(c(cn1)C(=O)OCC)N
• Canonical SMILES: CCOC(=O)c1cnn(c1N)c1nc(C)c(c(=O)[nH]1)CC
• InChI: InChI=1S/C13H17N5O3/c1-4-8-7(3)16-13(17-11(8)19)18-10(14)9(6-15-18)12(20)21-5-2/h6H,4-5,14H2,1-3H3,(H,16,17,19)
• InChIKey: UJFXUVKZRPAWHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652865
• PubChem SID: 162101144
• PubChem CID: 33676546

CALCULATED PROPERTIES

• Acid pKa: 10.749173
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1552103
• LogD (pH = 7.4): 1.1551
• Log P: 1.155273
• Molar Refractivity: 88.6959 cm^3
• Polarizability: 28.48588 Å^3
• Polar Surface Area: 111.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.69006

Product Information

• Purity: 95+%