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

• ChemBase ID: 115540
• Molecular Formular: C14H13N5O
• Molecular Mass: 267.28592
• Monoisotopic Mass: 267.11201006
• SMILES: n1(c2nc(cc(=O)[nH]2)c2ccccc2)c(cc(n1)C)N
• Canonical SMILES: Cc1nn(c(c1)N)c1nc(cc(=O)[nH]1)c1ccccc1
• InChI: InChI=1S/C14H13N5O/c1-9-7-12(15)19(18-9)14-16-11(8-13(20)17-14)10-5-3-2-4-6-10/h2-8H,15H2,1H3,(H,16,17,20)
• InChIKey: QRAWKBUXKXZHKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986621
• PubChem SID: 162100089
• PubChem CID: 33677671

CALCULATED PROPERTIES

• Acid pKa: 10.803443
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5260627
• LogD (pH = 7.4): 0.53184277
• Log P: 0.5320709
• Molar Refractivity: 87.4194 cm^3
• Polarizability: 28.023397 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+%