1-(2H-1,3-benzodioxol-5-yl)-3-(4,6-dimethylpyrimidin-2-yl)guanidine

• ChemBase ID: 61245
• Molecular Formular: C14H15N5O2
• Molecular Mass: 285.3012
• Monoisotopic Mass: 285.12257475
• SMILES: c1c(nc(nc1C)NC(=N)Nc1ccc2c(c1)OCO2)C
• Canonical SMILES: N=C(Nc1nc(C)cc(n1)C)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H15N5O2/c1-8-5-9(2)17-14(16-8)19-13(15)18-10-3-4-11-12(6-10)21-7-20-11/h3-6H,7H2,1-2H3,(H3,15,16,17,18,19)
• InChIKey: STJYPPDQYIMYTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)-3-(4,6-dimethylpyrimidin-2-yl)guanidine
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)-3-(4,6-dimethylpyrimidin-2-yl)guanidine
• Synonyms: N-1,3-Benzodioxol-5-yl-N'-(4,6-dimethylpyrimidin-2-yl)guanidine

Database IDs

• MDL Number: MFCD19103647
• PubChem SID: 162026986
• PubChem CID: 56760906

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.1211554
• LogD (pH = 7.4): 1.7536923
• Log P: 1.7725662
• Molar Refractivity: 90.085 cm^3
• Polarizability: 28.9957 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false