5,6-diamino-2-(2-propoxyphenyl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 166667
• Molecular Formular: C13H16N4O2
• Molecular Mass: 260.29174
• Monoisotopic Mass: 260.12732577
• SMILES: c1(=O)[nH]c(nc(c1N)N)c1c(cccc1)OCCC
• Canonical SMILES: CCCOc1ccccc1c1nc(N)c(c(=O)[nH]1)N
• InChI: InChI=1S/C13H16N4O2/c1-2-7-19-9-6-4-3-5-8(9)12-16-11(15)10(14)13(18)17-12/h3-6H,2,7,14H2,1H3,(H3,15,16,17,18)
• InChIKey: YLVZOEKLCUJRSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-diamino-2-(2-propoxyphenyl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5,6-diamino-2-(2-propoxyphenyl)-3H-pyrimidin-4-one
• Synonyms: 4,5-Diamino-2-(2-propoxyphenyl)pyrimidin-6-one; 5,6-Diamino-2-(2-propoxyphenyl)pyrimidin-4(3H)-one

Database IDs

• CAS Number: 57075-34-0
• PubChem SID: 162260800
• PubChem CID: 12254177

CALCULATED PROPERTIES

• Acid pKa: 10.97295
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.68131036
• LogD (pH = 7.4): 0.68143916
• Log P: 0.68154496
• Molar Refractivity: 82.3169 cm^3
• Polarizability: 27.135128 Å^3
• Polar Surface Area: 102.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Yellow Solid