2-hydrazinyl-3-[4-(propan-2-yl)phenyl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 248282
• Molecular Formular: C17H18N4O
• Molecular Mass: 294.35102
• Monoisotopic Mass: 294.14806122
• SMILES: n1(c(nc2c(c1=O)cccc2)NN)c1ccc(cc1)C(C)C
• Canonical SMILES: NNc1nc2ccccc2c(=O)n1c1ccc(cc1)C(C)C
• InChI: InChI=1S/C17H18N4O/c1-11(2)12-7-9-13(10-8-12)21-16(22)14-5-3-4-6-15(14)19-17(21)20-18/h3-11H,18H2,1-2H3,(H,19,20)
• InChIKey: YYRMULDYEFRGBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydrazinyl-3-[4-(propan-2-yl)phenyl]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-hydrazinyl-3-(4-isopropylphenyl)quinazolin-4-one
• Synonyms: 2-hydrazino-3-(4-isopropylphenyl)quinazolin-4(3H)-one

Database IDs

• MDL Number: MFCD06655528
• PubChem SID: 164304192
• PubChem CID: 4962088

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2487254
• LogD (pH = 7.4): 3.3900206
• Log P: 3.392063
• Molar Refractivity: 100.0307 cm^3
• Polarizability: 32.757313 Å^3
• Polar Surface Area: 70.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.543

Product Information

• Purity: 95%