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

• ChemBase ID: 5939
• Molecular Formular: C10H13N3O
• Molecular Mass: 191.22972
• Monoisotopic Mass: 191.10586205
• SMILES: O=C1CC(C)(C)Cc2ncnc(c12)N
• Canonical SMILES: O=C1CC(C)(C)Cc2c1c(N)ncn2
• InChI: InChI=1S/C10H13N3O/c1-10(2)3-6-8(7(14)4-10)9(11)13-5-12-6/h5H,3-4H2,1-2H3,(H2,11,12,13)
• InChIKey: DYPFWRCGECJCBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-one
• IUPAC Traditional name: 4-amino-7,7-dimethyl-6,8-dihydroquinazolin-5-one
• Synonyms: 4-amino-7,7-dimethyl-7,8-dihydro-5(6H)-quinazolinone; 4-amino-7,7-dimethyl-7,8-dihydroquinazolin-5(6H)-one

Database IDs

• CAS Number: 354539-34-7
• MDL Number: MFCD01946693
• PubChem SID: 99444787; 160969364
• PubChem CID: 3137930

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.653797
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2241474
• LogD (pH = 7.4): 1.2340009
• Log P: 1.2341281
• Molar Refractivity: 54.6048 cm^3
• Polarizability: 20.060247 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.69
• LOG S: -1.64
• Solubility (Water): 4.40e+00 g/l

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds

DETAILS

DrugBank - DB08316

Drug information: experimental