2-[(1H-1,3-benzodiazol-2-yl)amino]-6-methylpyrimidin-4-ol

• ChemBase ID: 179811
• Molecular Formular: C12H11N5O
• Molecular Mass: 241.24864
• Monoisotopic Mass: 241.09636
• SMILES: c1(nc2c([nH]1)cccc2)Nc1nc(cc(n1)C)O
• Canonical SMILES: Cc1cc(O)nc(n1)Nc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C12H11N5O/c1-7-6-10(18)16-11(13-7)17-12-14-8-4-2-3-5-9(8)15-12/h2-6H,1H3,(H3,13,14,15,16,17,18)
• InChIKey: IPWAAMAWIAQLHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1H-1,3-benzodiazol-2-yl)amino]-6-methylpyrimidin-4-ol
• IUPAC Traditional name: 2-[(1H-1,3-benzodiazol-2-yl)amino]-6-methylpyrimidin-4-ol
• Synonyms: BS-4-83

Database IDs

• CAS Number: 42389-40-2
• PubChem SID: 164235721
• PubChem CID: 101475

CALCULATED PROPERTIES

• Acid pKa: 10.83143
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.0101604
• LogD (pH = 7.4): 2.545845
• Log P: 2.5612178
• Molar Refractivity: 66.4242 cm^3
• Polarizability: 25.94892 Å^3
• Polar Surface Area: 86.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Application(s): Hypotensive