(5Z)-5-(hydroxyimino)-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-2-amine

• ChemBase ID: 256000
• Molecular Formular: C10H14N4O
• Molecular Mass: 206.24436
• Monoisotopic Mass: 206.11676109
• SMILES: c12c(nc(nc2)N)CC(C/C/1=N/O)(C)C
• Canonical SMILES: O/N=C\1/CC(C)(C)Cc2c1cnc(n2)N
• InChI: InChI=1S/C10H14N4O/c1-10(2)3-7-6(8(4-10)14-15)5-12-9(11)13-7/h5,15H,3-4H2,1-2H3,(H2,11,12,13)/b14-8-
• InChIKey: GKKRBDVJQSQYFT-ZSOIEALJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5Z)-5-(hydroxyimino)-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-2-amine
• IUPAC Traditional name: (5Z)-5-(hydroxyimino)-7,7-dimethyl-6,8-dihydroquinazolin-2-amine
• Synonyms: (5Z)-2-amino-7,7-dimethyl-7,8-dihydroquinazolin-5(6H)-one oxime

Database IDs

• MDL Number: MFCD10686706
• PubChem SID: 164311910
• PubChem CID: 14469561

CALCULATED PROPERTIES

• Acid pKa: 10.019731
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6733991
• LogD (pH = 7.4): 0.67683625
• Log P: 0.6779363
• Molar Refractivity: 58.059 cm^3
• Polarizability: 21.348125 Å^3
• Polar Surface Area: 84.39 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.451

Product Information

• Purity: 95%