4-chloro-5-(2-chloroethyl)-6-methylpyrimidin-2-amine

• ChemBase ID: 278547
• Molecular Formular: C7H9Cl2N3
• Molecular Mass: 206.07246
• Monoisotopic Mass: 205.01735266
• SMILES: n1c(c(c(nc1N)C)CCCl)Cl
• Canonical SMILES: ClCCc1c(C)nc(nc1Cl)N
• InChI: InChI=1S/C7H9Cl2N3/c1-4-5(2-3-8)6(9)12-7(10)11-4/h2-3H2,1H3,(H2,10,11,12)
• InChIKey: WYERPOXPYAEELU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-(2-chloroethyl)-6-methylpyrimidin-2-amine
• IUPAC Traditional name: 4-chloro-5-(2-chloroethyl)-6-methylpyrimidin-2-amine
• Synonyms: 4-chloro-5-(2-chloroethyl)-6-methylpyrimidin-2-amine

Database IDs

• MDL Number: MFCD11107442
• PubChem SID: 164334457
• PubChem CID: 10488479

CALCULATED PROPERTIES

• Acid pKa: 17.022549
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7215483
• LogD (pH = 7.4): 1.7309693
• Log P: 1.7310908
• Molar Refractivity: 52.4482 cm^3
• Polarizability: 18.903046 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.625

Product Information

• Purity: 95%