4-methoxy-7H-pyrimido[4,5-b][1,4]thiazin-6-amine

• ChemBase ID: 53618
• Molecular Formular: C7H8N4OS
• Molecular Mass: 196.22962
• Monoisotopic Mass: 196.0418819
• SMILES: c12N=C(CSc1ncnc2OC)N
• Canonical SMILES: COc1ncnc2c1N=C(N)CS2
• InChI: InChI=1S/C7H8N4OS/c1-12-6-5-7(10-3-9-6)13-2-4(8)11-5/h3H,2H2,1H3,(H2,8,11)
• InChIKey: BSYNHAHDUKAHAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-7H-pyrimido[4,5-b][1,4]thiazin-6-amine
• IUPAC Traditional name: 4-methoxy-7H-pyrimido[4,5-b][1,4]thiazin-6-amine
• Synonyms: 4-Methoxy-7H-pyrimido[4,5-b][1,4]thiazin-6-amine

Database IDs

• CAS Number: 37497-00-0
• MDL Number: MFCD00807384
• PubChem SID: 162058381
• PubChem CID: 128045

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5635915
• LogD (pH = 7.4): -1.2986696
• Log P: 0.2145826
• Molar Refractivity: 53.4355 cm^3
• Polarizability: 18.981997 Å^3
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false