4-amino-11-tert-butyl-5-methyl-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-3-one

• ChemBase ID: 26515
• Molecular Formular: C15H21N3OS
• Molecular Mass: 291.41174
• Monoisotopic Mass: 291.14053331
• SMILES: c12c(nc(n(c1=O)N)C)sc1c2CCC(C1)C(C)(C)C
• Canonical SMILES: Nn1c(C)nc2c(c1=O)c1CCC(Cc1s2)C(C)(C)C
• InChI: InChI=1S/C15H21N3OS/c1-8-17-13-12(14(19)18(8)16)10-6-5-9(15(2,3)4)7-11(10)20-13/h9H,5-7,16H2,1-4H3
• InChIKey: IZMZLEDEZDKPJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-11-tert-butyl-5-methyl-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 4-amino-11-tert-butyl-5-methyl-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 3-Amino-7-tert-butyl-2-methyl-5,6,7,8-tetrahydro-[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD02654617
• PubChem SID: 160989822
• PubChem CID: 4595189

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3258128
• LogD (pH = 7.4): 3.3267386
• Log P: 3.3267503
• Molar Refractivity: 83.7333 cm^3
• Polarizability: 30.780128 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false