4,6-dichloro-5-(propan-2-yl)pyrimidin-2-amine

• ChemBase ID: 77739
• Molecular Formular: C7H9Cl2N3
• Molecular Mass: 206.07246
• Monoisotopic Mass: 205.01735266
• SMILES: n1c(nc(c(c1Cl)C(C)C)Cl)N
• Canonical SMILES: CC(c1c(Cl)nc(nc1Cl)N)C
• InChI: InChI=1S/C7H9Cl2N3/c1-3(2)4-5(8)11-7(10)12-6(4)9/h3H,1-2H3,(H2,10,11,12)
• InChIKey: ZIGZBWFRRSIFAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-5-(propan-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4,6-dichloro-5-isopropylpyrimidin-2-amine
• Synonyms: 2-Amino-4,6-dichloro-5-isopropylpyrimidine

Database IDs

• MDL Number: MFCD09998387
• PubChem SID: 162042608
• PubChem CID: 26370343

CALCULATED PROPERTIES

• Acid pKa: 16.5349
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7930439
• LogD (pH = 7.4): 2.7930484
• Log P: 2.7930484
• Molar Refractivity: 53.2917 cm^3
• Polarizability: 19.090567 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant