2-[5-amino-3-(thiophen-2-yl)-1H-pyrazol-1-yl]-5,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 115532
• Molecular Formular: C13H13N5OS
• Molecular Mass: 287.34022
• Monoisotopic Mass: 287.08408106
• SMILES: n1(c2[nH]c(=O)c(c(n2)C)C)nc(cc1N)c1sccc1
• Canonical SMILES: Cc1nc([nH]c(=O)c1C)n1nc(cc1N)c1cccs1
• InChI: InChI=1S/C13H13N5OS/c1-7-8(2)15-13(16-12(7)19)18-11(14)6-9(17-18)10-4-3-5-20-10/h3-6H,14H2,1-2H3,(H,15,16,19)
• InChIKey: USIAWHIXXGGYDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-amino-3-(thiophen-2-yl)-1H-pyrazol-1-yl]-5,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-[5-amino-3-(thiophen-2-yl)pyrazol-1-yl]-5,6-dimethyl-3H-pyrimidin-4-one
• Synonyms: 2-[5-amino-3-(2-thienyl)-1H-pyrazol-1-yl]-5,6-dimethylpyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD11986614
• PubChem SID: 162100330
• PubChem CID: 33677652

CALCULATED PROPERTIES

• Acid pKa: 10.781504
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5103619
• LogD (pH = 7.4): 1.5104797
• Log P: 1.5106431
• Molar Refractivity: 88.9751 cm^3
• Polarizability: 29.904684 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.07406

Product Information

• Purity: 95+%