4-(2,5-dichlorothiophen-3-yl)pyrimidin-2-amine

• ChemBase ID: 2725
• Molecular Formular: C8H5Cl2N3S
• Molecular Mass: 246.1164
• Monoisotopic Mass: 244.95812354
• SMILES: Nc1nccc(n1)c1c(Cl)sc(Cl)c1
• Canonical SMILES: Nc1nccc(n1)c1cc(sc1Cl)Cl
• InChI: InChI=1S/C8H5Cl2N3S/c9-6-3-4(7(10)14-6)5-1-2-12-8(11)13-5/h1-3H,(H2,11,12,13)
• InChIKey: PAPYICJQRHSQGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dichlorothiophen-3-yl)pyrimidin-2-amine
• IUPAC Traditional name: C8H5cl2N3S
• Synonyms: 4-(2,5-Dichloro-Thiophen-3-Yl)-Pyrimidin-2-Ylamine

Database IDs

• PubChem SID: 160966174; 46508071
• PubChem CID: 447955

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.455854
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2494733
• LogD (pH = 7.4): 3.2531474
• Log P: 3.2531946
• Molar Refractivity: 57.1681 cm^3
• Polarizability: 23.200098 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.18
• LOG S: -3.84
• Solubility (Water): 3.58e-02 g/l

DETAILS

DrugBank - DB03019

Drug information: experimental