3-ethyl-2-hydrazinyl-6,7-dimethoxy-3,4-dihydroquinazolin-4-one

• ChemBase ID: 28489
• Molecular Formular: C12H16N4O3
• Molecular Mass: 264.28044
• Monoisotopic Mass: 264.12224039
• SMILES: n1(c(=O)c2c(nc1NN)cc(c(c2)OC)OC)CC
• Canonical SMILES: COc1cc2c(cc1OC)nc(n(c2=O)CC)NN
• InChI: InChI=1S/C12H16N4O3/c1-4-16-11(17)7-5-9(18-2)10(19-3)6-8(7)14-12(16)15-13/h5-6H,4,13H2,1-3H3,(H,14,15)
• InChIKey: VMGMVARCASDBOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-2-hydrazinyl-6,7-dimethoxy-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-ethyl-2-hydrazinyl-6,7-dimethoxyquinazolin-4-one
• Synonyms: 3-Ethyl-2-hydrazino-6,7-dimethoxyquinazolin-4(3H)-one

Database IDs

• MDL Number: MFCD08547735
• PubChem SID: 160991796
• PubChem CID: 16460068

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.39431366
• LogD (pH = 7.4): 0.5286276
• Log P: 0.5305608
• Molar Refractivity: 83.7373 cm^3
• Polarizability: 26.319544 Å^3
• Polar Surface Area: 89.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false