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

• ChemBase ID: 115528
• Molecular Formular: C11H15N5O
• Molecular Mass: 233.2697
• Monoisotopic Mass: 233.12766013
• SMILES: n1(c2[nH]c(=O)c(c(n2)C)CC)c(cc(n1)C)N
• Canonical SMILES: CCc1c(C)nc([nH]c1=O)n1nc(cc1N)C
• InChI: InChI=1S/C11H15N5O/c1-4-8-7(3)13-11(14-10(8)17)16-9(12)5-6(2)15-16/h5H,4,12H2,1-3H3,(H,13,14,17)
• InChIKey: GXTMLICPZIBRLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986608
• PubChem SID: 162100389
• PubChem CID: 12735754

CALCULATED PROPERTIES

• Acid pKa: 10.780917
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.26970655
• LogD (pH = 7.4): 0.2761138
• Log P: 0.2763582
• Molar Refractivity: 76.5135 cm^3
• Polarizability: 23.912497 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.70706

Product Information

• Purity: 95+%