6-chloro-4-N-(propan-2-yl)pyrimidine-4,5-diamine

• ChemBase ID: 114798
• Molecular Formular: C7H11ClN4
• Molecular Mass: 186.64204
• Monoisotopic Mass: 186.06722405
• SMILES: c1(c(c(ncn1)Cl)N)NC(C)C
• Canonical SMILES: CC(Nc1ncnc(c1N)Cl)C
• InChI: InChI=1S/C7H11ClN4/c1-4(2)12-7-5(9)6(8)10-3-11-7/h3-4H,9H2,1-2H3,(H,10,11,12)
• InChIKey: LWHSQBMRCOGJRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-N-(propan-2-yl)pyrimidine-4,5-diamine
• IUPAC Traditional name: 6-chloro-4-N-isopropylpyrimidine-4,5-diamine
• Synonyms: 6-Chloro-N'4'-isopropyl-pyrimidine-4,5-diamine

Database IDs

• CAS Number: 18202-82-9
• MDL Number: MFCD07440141
• PubChem SID: 162101283
• PubChem CID: 7147162

CALCULATED PROPERTIES

• Acid pKa: 19.246038
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8841051
• LogD (pH = 7.4): 0.8856305
• Log P: 0.88565
• Molar Refractivity: 52.9635 cm^3
• Polarizability: 18.323414 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.706

Product Information

• Purity: 95+%