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

• ChemBase ID: 117926
• Molecular Formular: C14H15N5OS
• Molecular Mass: 301.3668
• Monoisotopic Mass: 301.09973113
• SMILES: n1(c2[nH]c(=O)c(c(n2)C)CC)nc(cc1N)c1sccc1
• Canonical SMILES: CCc1c(C)nc([nH]c1=O)n1nc(cc1N)c1cccs1
• InChI: InChI=1S/C14H15N5OS/c1-3-9-8(2)16-14(17-13(9)20)19-12(15)7-10(18-19)11-5-4-6-21-11/h4-7H,3,15H2,1-2H3,(H,16,17,20)
• InChIKey: YPPMKVHXRSODFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16631874
• PubChem SID: 162090825
• PubChem CID: 45497533

CALCULATED PROPERTIES

• Acid pKa: 10.774392
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9549307
• LogD (pH = 7.4): 1.9550458
• Log P: 1.9552118
• Molar Refractivity: 93.5761 cm^3
• Polarizability: 31.742949 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.54906

Product Information

• Purity: 95+%