2-(5-amino-3-tert-butyl-1H-pyrazol-1-yl)-5,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 115541
• Molecular Formular: C13H19N5O
• Molecular Mass: 261.32286
• Monoisotopic Mass: 261.15896025
• SMILES: n1(c2[nH]c(=O)c(c(n2)C)C)nc(cc1N)C(C)(C)C
• Canonical SMILES: Cc1nc([nH]c(=O)c1C)n1nc(cc1N)C(C)(C)C
• InChI: InChI=1S/C13H19N5O/c1-7-8(2)15-12(16-11(7)19)18-10(14)6-9(17-18)13(3,4)5/h6H,14H2,1-5H3,(H,15,16,19)
• InChIKey: ODSAXIBSQLMZBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-3-tert-butyl-1H-pyrazol-1-yl)-5,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-(5-amino-3-tert-butylpyrazol-1-yl)-5,6-dimethyl-3H-pyrimidin-4-one
• Synonyms: 2-(5-amino-3-tert-butyl-1H-pyrazol-1-yl)-5,6-dimethylpyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD11986623
• PubChem SID: 162100090
• PubChem CID: 33677674

CALCULATED PROPERTIES

• Acid pKa: 10.786878
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6276983
• LogD (pH = 7.4): 1.6311222
• Log P: 1.631326
• Molar Refractivity: 85.6149 cm^3
• Polarizability: 27.58131 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.43306

Product Information

• Purity: 95+%