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

• ChemBase ID: 5703
• Molecular Formular: C7H7N5S
• Molecular Mass: 193.22898
• Monoisotopic Mass: 193.04221625
• SMILES: Nc1scc(n1)c1ccnc(n1)N
• Canonical SMILES: Nc1scc(n1)c1ccnc(n1)N
• InChI: InChI=1S/C7H7N5S/c8-6-10-2-1-4(11-6)5-3-13-7(9)12-5/h1-3H,(H2,9,12)(H2,8,10,11)
• InChIKey: FHERIFNAOMUFRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-amino-1,3-thiazol-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-(2-amino-1,3-thiazol-4-yl)pyrimidin-2-amine
• Synonyms: 4-(2-amino-1,3-thiazol-4-yl)pyrimidin-2-amine

Database IDs

• PubChem SID: 99444546; 160969130
• PubChem CID: 13582275

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.08353
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8267758
• LogD (pH = 7.4): 0.83256406
• Log P: 0.8326384
• Molar Refractivity: 51.143 cm^3
• Polarizability: 19.558102 Å^3
• Polar Surface Area: 90.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.86
• LOG S: -2.19
• Solubility (Water): 1.24e+00 g/l

DETAILS

DrugBank - DB08075

Drug information: experimental