4-({4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl}amino)phenol

• ChemBase ID: 3993
• Molecular Formular: C15H15N5OS
• Molecular Mass: 313.3775
• Monoisotopic Mass: 313.09973113
• SMILES: Cc1nc(NC)sc1c1ccnc(n1)Nc1ccc(cc1)O
• Canonical SMILES: CNc1nc(c(s1)c1ccnc(n1)Nc1ccc(cc1)O)C
• InChI: InChI=1S/C15H15N5OS/c1-9-13(22-15(16-2)18-9)12-7-8-17-14(20-12)19-10-3-5-11(21)6-4-10/h3-8,21H,1-2H3,(H,16,18)(H,17,19,20)
• InChIKey: OTMLAWRVLMYMDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl}amino)phenol
• IUPAC Traditional name: 4-({4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl}amino)phenol
• Synonyms: 4-[4-(4-Methyl-2-Methylamino-Thiazol-5-Yl)-Pyrimidin-2-Ylamino]-Phenol

Database IDs

• PubChem SID: 160967428; 46505843
• PubChem CID: 447960

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.231423
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.8404856
• LogD (pH = 7.4): 2.841201
• Log P: 2.8418548
• Molar Refractivity: 87.1507 cm^3
• Polarizability: 33.33983 Å^3
• Polar Surface Area: 82.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.42
• LOG S: -4.19
• Solubility (Water): 2.00e-02 g/l

DETAILS

DrugBank - DB04407

Drug information: experimental