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

• ChemBase ID: 115514
• Molecular Formular: C14H13N5O
• Molecular Mass: 267.28592
• Monoisotopic Mass: 267.11201006
• SMILES: n1(c2[nH]c(=O)cc(n2)C)nc(cc1N)c1ccccc1
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)n1nc(cc1N)c1ccccc1
• InChI: InChI=1S/C14H13N5O/c1-9-7-13(20)17-14(16-9)19-12(15)8-11(18-19)10-5-3-2-4-6-10/h2-8H,15H2,1H3,(H,16,17,20)
• InChIKey: AULTVTDBHNFALF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986594
• PubChem SID: 162100840
• PubChem CID: 33677604

CALCULATED PROPERTIES

• Acid pKa: 10.830214
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.33708
• LogD (pH = 7.4): 1.3377908
• Log P: 1.3379445
• Molar Refractivity: 87.7281 cm^3
• Polarizability: 29.385569 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.63706

Product Information

• Purity: 95+%