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

• ChemBase ID: 160344
• Molecular Formular: C13H14N4O3
• Molecular Mass: 274.27526
• Monoisotopic Mass: 274.10659033
• SMILES: c1(=O)[nH]c(nc(c1N=O)N)c1c(cccc1)OCCC
• Canonical SMILES: CCCOc1ccccc1c1nc(N)c(c(=O)[nH]1)N=O
• InChI: InChI=1S/C13H14N4O3/c1-2-7-20-9-6-4-3-5-8(9)12-15-11(14)10(17-19)13(18)16-12/h3-6H,2,7H2,1H3,(H3,14,15,16,18)
• InChIKey: QSSCXFWTBFEVMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-5-nitroso-2-(2-propoxyphenyl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-amino-5-nitroso-2-(2-propoxyphenyl)-3H-pyrimidin-4-one
• Synonyms: 6-Amino-5-nitroso-2-(2-propoxyphenyl)-4(1H)-pyrimidinone; 5-Amino-4-nitroso-2-(2-propoxyphenyl)pyrimidin-4(3H)-one

Database IDs

• CAS Number: 57075-57-7
• PubChem SID: 162254479
• PubChem CID: 12254200

CALCULATED PROPERTIES

• Acid pKa: 10.62319
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2661055
• LogD (pH = 7.4): 1.2658796
• Log P: 1.2661097
• Molar Refractivity: 82.2377 cm^3
• Polarizability: 27.086382 Å^3
• Polar Surface Area: 106.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF
• Apperance: Blue Solid