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

• ChemBase ID: 115237
• Molecular Formular: C12H17N5O
• Molecular Mass: 247.29628
• Monoisotopic Mass: 247.14331019
• SMILES: n1(c2[nH]c(=O)cc(n2)C)nc(cc1N)C(C)(C)C
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)n1nc(cc1N)C(C)(C)C
• InChI: InChI=1S/C12H17N5O/c1-7-5-10(18)15-11(14-7)17-9(13)6-8(16-17)12(2,3)4/h5-6H,13H2,1-4H3,(H,14,15,18)
• InChIKey: ITIBRFCQENNQPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11518879
• PubChem SID: 162100053
• PubChem CID: 30545062

CALCULATED PROPERTIES

• Acid pKa: 10.832986
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2320778
• LogD (pH = 7.4): 1.2355868
• Log P: 1.2357755
• Molar Refractivity: 81.2578 cm^3
• Polarizability: 25.74566 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.17606

Product Information

• Purity: 95+%