4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-(3-nitrophenyl)pyrimidin-2-amine

• ChemBase ID: 2546
• Molecular Formular: C14H12N6O2S
• Molecular Mass: 328.34908
• Monoisotopic Mass: 328.07424465
• SMILES: Nc1nc(C)c(s1)c1nc(ncc1)Nc1cccc(c1)[N+](=O)[O-]
• Canonical SMILES: Nc1nc(c(s1)c1ccnc(n1)Nc1cccc(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C14H12N6O2S/c1-8-12(23-13(15)17-8)11-5-6-16-14(19-11)18-9-3-2-4-10(7-9)20(21)22/h2-7H,1H3,(H2,15,17)(H,16,18,19)
• InChIKey: DYTKVFHLKPDNRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-(3-nitrophenyl)pyrimidin-2-amine
• IUPAC Traditional name: 4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-(3-nitrophenyl)pyrimidin-2-amine
• Synonyms: [4-(2-Amino-4-Methyl-Thiazol-5-Yl)-Pyrimidin-2-Yl]-(3-Nitro-Phenyl)-Amine

Database IDs

• PubChem SID: 46507897; 160965996
• PubChem CID: 447961

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.010188
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.76825
• LogD (pH = 7.4): 2.7834916
• Log P: 2.7837002
• Molar Refractivity: 87.0011 cm^3
• Polarizability: 32.78826 Å^3
• Polar Surface Area: 122.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.15
• LOG S: -4.31
• Solubility (Water): 1.59e-02 g/l

DETAILS

DrugBank - DB02833

Drug information: experimental