2-amino-6-methyl-5-(2-methylprop-2-en-1-yl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 190315
• Molecular Formular: C9H13N3O
• Molecular Mass: 179.21902
• Monoisotopic Mass: 179.10586205
• SMILES: c1(c(=O)[nH]c(nc1C)N)CC(=C)C
• Canonical SMILES: CC(=C)Cc1c(C)nc([nH]c1=O)N
• InChI: InChI=1S/C9H13N3O/c1-5(2)4-7-6(3)11-9(10)12-8(7)13/h1,4H2,2-3H3,(H3,10,11,12,13)
• InChIKey: GNCYVCDDPOUJMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-methyl-5-(2-methylprop-2-en-1-yl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-amino-6-methyl-5-(2-methylprop-2-en-1-yl)-3H-pyrimidin-4-one

Database IDs

• PubChem SID: 164246225
• PubChem CID: 705051

CALCULATED PROPERTIES

• Acid pKa: 11.386193
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.58768564
• LogD (pH = 7.4): 0.63992155
• Log P: 0.640671
• Molar Refractivity: 51.8528 cm^3
• Polarizability: 19.170937 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds