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

• ChemBase ID: 115110
• Molecular Formular: C11H13N5O3
• Molecular Mass: 263.25262
• Monoisotopic Mass: 263.1018393
• SMILES: n1(c2[nH]c(=O)cc(n2)C)c(c(cn1)C(=O)OCC)N
• Canonical SMILES: CCOC(=O)c1cnn(c1N)c1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C11H13N5O3/c1-3-19-10(18)7-5-13-16(9(7)12)11-14-6(2)4-8(17)15-11/h4-5H,3,12H2,1-2H3,(H,14,15,17)
• InChIKey: OGKKJBQATKFUPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10005868
• PubChem SID: 162100433
• PubChem CID: 5193582

CALCULATED PROPERTIES

• Acid pKa: 10.802398
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.31509095
• LogD (pH = 7.4): 0.3150007
• Log P: 0.31515378
• Molar Refractivity: 79.7378 cm^3
• Polarizability: 24.837177 Å^3
• Polar Surface Area: 111.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.04194

Product Information

• Purity: 95+%