(Z)-N-[4-(dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N'-hydroxymethanimidamide

• ChemBase ID: 3723
• Molecular Formular: C10H11N5OS
• Molecular Mass: 249.29224
• Monoisotopic Mass: 249.068431
• SMILES: Cc1sc(c(n1)C)c1nc(ncc1)N/C=N\O
• Canonical SMILES: O/N=C\Nc1nccc(n1)c1sc(nc1C)C
• InChI: InChI=1S/C10H11N5OS/c1-6-9(17-7(2)14-6)8-3-4-11-10(15-8)12-5-13-16/h3-5,16H,1-2H3,(H,11,12,13,15)
• InChIKey: OVKZTPFHUYGZBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N-[4-(dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N'-hydroxymethanimidamide
• IUPAC Traditional name: (Z)-N-[4-(dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N'-hydroxymethanimidamide
• Synonyms: N-[4-(2,4-Dimethyl-1,3-Thiazol-5-Yl)Pyrimidin-2-Yl]-N'-Hydroxyimidoformamide

Database IDs

• PubChem SID: 160967161; 46506878
• PubChem CID: 9547884

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.4368515
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.86942387
• LogD (pH = 7.4): 0.86961776
• Log P: 0.87002236
• Molar Refractivity: 65.6514 cm^3
• Polarizability: 25.216913 Å^3
• Polar Surface Area: 83.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.56
• LOG S: -3.36
• Solubility (Water): 1.09e-01 g/l

DETAILS

DrugBank - DB04101

Drug information: experimental