1-[4-hydroxy-6-(methoxymethyl)pyrimidin-2-yl]-3-phenylguanidine

• ChemBase ID: 191850
• Molecular Formular: C13H15N5O2
• Molecular Mass: 273.2905
• Monoisotopic Mass: 273.12257475
• SMILES: c1(nc(cc(n1)COC)O)NC(=N)Nc1ccccc1
• Canonical SMILES: COCc1nc(NC(=N)Nc2ccccc2)nc(c1)O
• InChI: InChI=1S/C13H15N5O2/c1-20-8-10-7-11(19)17-13(16-10)18-12(14)15-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H4,14,15,16,17,18,19)
• InChIKey: VRBOOTFRDIFPNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-hydroxy-6-(methoxymethyl)pyrimidin-2-yl]-3-phenylguanidine
• IUPAC Traditional name: 1-[4-hydroxy-6-(methoxymethyl)pyrimidin-2-yl]-3-phenylguanidine

Database IDs

• PubChem SID: 164247760
• PubChem CID: 6850949

CALCULATED PROPERTIES

• Acid pKa: 11.954453
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 1.3153856
• LogD (pH = 7.4): 2.1045282
• Log P: 2.1347332
• Molar Refractivity: 88.4744 cm^3
• Polarizability: 27.977615 Å^3
• Polar Surface Area: 103.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds