2-amino-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-one

• ChemBase ID: 28472
• Molecular Formular: C10H13N3O
• Molecular Mass: 191.22972
• Monoisotopic Mass: 191.10586205
• SMILES: c12c(nc(nc2)N)CC(CC1=O)(C)C
• Canonical SMILES: O=C1CC(C)(C)Cc2c1cnc(n2)N
• InChI: InChI=1S/C10H13N3O/c1-10(2)3-7-6(8(14)4-10)5-12-9(11)13-7/h5H,3-4H2,1-2H3,(H2,11,12,13)
• InChIKey: IVSMYCAEYJVVAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-one
• IUPAC Traditional name: 2-amino-7,7-dimethyl-6,8-dihydroquinazolin-5-one
• Synonyms: 2-amino-7,7-dimethyl-7,8-dihydro-5(6H)-quinazolinone; 2-Amino-7,7-dimethyl-7,8-dihydroquinazolin-5(6H)-one

Database IDs

• CAS Number: 21599-37-1
• MDL Number: MFCD00520824
• PubChem SID: 160991779
• PubChem CID: 2772366

CALCULATED PROPERTIES

• Acid pKa: 15.632177
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.66832197
• LogD (pH = 7.4): 0.6684549
• Log P: 0.66845655
• Molar Refractivity: 54.2373 cm^3
• Polarizability: 20.062963 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false