N-butyl-6-chloropyrimidin-4-amine

• ChemBase ID: 49299
• Molecular Formular: C8H12ClN3
• Molecular Mass: 185.65398
• Monoisotopic Mass: 185.07197508
• SMILES: n1c(cc(nc1)Cl)NCCCC
• Canonical SMILES: CCCCNc1cc(Cl)ncn1
• InChI: InChI=1S/C8H12ClN3/c1-2-3-4-10-8-5-7(9)11-6-12-8/h5-6H,2-4H2,1H3,(H,10,11,12)
• InChIKey: LHMGITJOGBLZHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-6-chloropyrimidin-4-amine
• IUPAC Traditional name: N-butyl-6-chloropyrimidin-4-amine
• Synonyms: N-Butyl-6-chloro-4-pyrimidinamine; N-Butyl-6-chloropyrimidin-4-amine; 4-(Butylamino)-6-chloropyrimidine 98%

Database IDs

• CAS Number: 26423-00-7
• MDL Number: MFCD09800955
• PubChem SID: 162054062
• PubChem CID: 26369884

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2636726
• LogD (pH = 7.4): 2.265074
• Log P: 2.265092
• Molar Refractivity: 52.9693 cm^3
• Polarizability: 18.9913 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false