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

• ChemBase ID: 115117
• Molecular Formular: C11H12N6O
• Molecular Mass: 244.25258
• Monoisotopic Mass: 244.10725903
• SMILES: n1(c2[nH]c(=O)c(c(n2)C)CC)c(c(cn1)C#N)N
• Canonical SMILES: CCc1c(C)nc([nH]c1=O)n1ncc(c1N)C#N
• InChI: InChI=1S/C11H12N6O/c1-3-8-6(2)15-11(16-10(8)18)17-9(13)7(4-12)5-14-17/h5H,3,13H2,1-2H3,(H,15,16,18)
• InChIKey: ULBFQVIAFPFTJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652866
• PubChem SID: 162100261
• PubChem CID: 33676549

CALCULATED PROPERTIES

• Acid pKa: 10.168867
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 9.660912E-4
• LogD (pH = 7.4): 4.2829433E-4
• Log P: 0.0010841993
• Molar Refractivity: 77.6436 cm^3
• Polarizability: 24.01725 Å^3
• Polar Surface Area: 109.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.06806

Product Information

• Purity: 95+%