1-{8-methyl-2H-[1,3]dioxolo[4,5-g]quinazolin-6-yl}guanidine

• ChemBase ID: 193736
• Molecular Formular: C11H11N5O2
• Molecular Mass: 245.23734
• Monoisotopic Mass: 245.09127462
• SMILES: c1(nc2c(c(n1)C)cc1c(c2)OCO1)NC(=N)N
• Canonical SMILES: Cc1nc(NC(=N)N)nc2c1cc1OCOc1c2
• InChI: InChI=1S/C11H11N5O2/c1-5-6-2-8-9(18-4-17-8)3-7(6)15-11(14-5)16-10(12)13/h2-3H,4H2,1H3,(H4,12,13,14,15,16)
• InChIKey: CXJGGSITRFOXON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{8-methyl-2H-[1,3]dioxolo[4,5-g]quinazolin-6-yl}guanidine
• IUPAC Traditional name: 1-{8-methyl-2H-[1,3]dioxolo[4,5-g]quinazolin-6-yl}guanidine

Database IDs

• PubChem SID: 164249646
• PubChem CID: 1614189

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.855636
• LogD (pH = 7.4): 0.5931543
• Log P: 0.8324452
• Molar Refractivity: 75.2387 cm^3
• Polarizability: 25.125677 Å^3
• Polar Surface Area: 106.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds