4-(dimethyl-1,3-thiazol-5-yl)pyrimidin-2-amine

• ChemBase ID: 1854
• Molecular Formular: C9H10N4S
• Molecular Mass: 206.2675
• Monoisotopic Mass: 206.06261734
• SMILES: Cc1sc(c(n1)C)c1nc(ncc1)N
• Canonical SMILES: Nc1nccc(n1)c1sc(nc1C)C
• InChI: InChI=1S/C9H10N4S/c1-5-8(14-6(2)12-5)7-3-4-11-9(10)13-7/h3-4H,1-2H3,(H2,10,11,13)
• InChIKey: CTFDMGIBHFQWKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethyl-1,3-thiazol-5-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-(dimethyl-1,3-thiazol-5-yl)pyrimidin-2-amine
• Synonyms: 4-(2,4-Dimethyl-Thiazol-5-Yl)-Pyrimidin-2-Ylamine

Database IDs

• PubChem SID: 160965309; 46506617
• PubChem CID: 447956

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.359306
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8402036
• LogD (pH = 7.4): 0.84257466
• Log P: 0.842605
• Molar Refractivity: 56.1576 cm^3
• Polarizability: 21.933193 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.6
• LOG S: -2.9
• Solubility (Water): 2.59e-01 g/l

DETAILS

DrugBank - DB02091

Drug information: experimental