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

• ChemBase ID: 115533
• Molecular Formular: C12H11N5OS
• Molecular Mass: 273.31364
• Monoisotopic Mass: 273.068431
• SMILES: n1(c2[nH]c(=O)cc(n2)C)nc(cc1N)c1sccc1
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)n1nc(cc1N)c1cccs1
• InChI: InChI=1S/C12H11N5OS/c1-7-5-11(18)15-12(14-7)17-10(13)6-8(16-17)9-3-2-4-19-9/h2-6H,13H2,1H3,(H,14,15,18)
• InChIKey: JCEFPTUTBIWPQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986615
• PubChem SID: 162100726
• PubChem CID: 33677655

CALCULATED PROPERTIES

• Acid pKa: 10.827613
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1148016
• LogD (pH = 7.4): 1.1149452
• Log P: 1.1150926
• Molar Refractivity: 84.618 cm^3
• Polarizability: 28.06741 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.81706

Product Information

• Purity: 95+%