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

• ChemBase ID: 118570
• Molecular Formular: C10H13N5O
• Molecular Mass: 219.24312
• Monoisotopic Mass: 219.11201006
• SMILES: n1(c2[nH]c(=O)c(c(n2)C)C)c(cc(n1)C)N
• Canonical SMILES: Cc1cc(n(n1)c1nc(C)c(c(=O)[nH]1)C)N
• InChI: InChI=1S/C10H13N5O/c1-5-4-8(11)15(14-5)10-12-7(3)6(2)9(16)13-10/h4H,11H2,1-3H3,(H,12,13,16)
• InChIKey: BOUOWBPSCZVOLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162106912
• PubChem CID: 56766290

CALCULATED PROPERTIES

• Acid pKa: 10.78803
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.17490654
• LogD (pH = 7.4): -0.16845281
• Log P: -0.16821049
• Molar Refractivity: 71.9125 cm^3
• Polarizability: 22.080084 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.23206

Product Information

• Purity: 95+%