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

• ChemBase ID: 4089
• Molecular Formular: C15H14N4OS
• Molecular Mass: 298.36286
• Monoisotopic Mass: 298.08883209
• SMILES: Oc1cc(ccc1)Nc1nccc(n1)c1c(C)nc(s1)C
• Canonical SMILES: Oc1cccc(c1)Nc1nccc(n1)c1sc(nc1C)C
• InChI: InChI=1S/C15H14N4OS/c1-9-14(21-10(2)17-9)13-6-7-16-15(19-13)18-11-4-3-5-12(20)8-11/h3-8,20H,1-2H3,(H,16,18,19)
• InChIKey: JJDRRZFRTKZLFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 160967522; 46506305
• PubChem CID: 447959

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.630307
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8072128
• LogD (pH = 7.4): 2.8053498
• Log P: 2.8078914
• Molar Refractivity: 81.9243 cm^3
• Polarizability: 32.12753 Å^3
• Polar Surface Area: 70.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.25
• LOG S: -4.28
• Solubility (Water): 1.58e-02 g/l

DETAILS

DrugBank - DB04518

Drug information: experimental