N-butyl-6-chloro-N-methylpyrimidin-4-amine

• ChemBase ID: 48348
• Molecular Formular: C9H14ClN3
• Molecular Mass: 199.68056
• Monoisotopic Mass: 199.08762514
• SMILES: c1(cc(ncn1)Cl)N(CCCC)C
• Canonical SMILES: CN(c1cc(Cl)ncn1)CCCC
• InChI: InChI=1S/C9H14ClN3/c1-3-4-5-13(2)9-6-8(10)11-7-12-9/h6-7H,3-5H2,1-2H3
• InChIKey: NXDRFPYPPUYHEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-6-chloro-N-methylpyrimidin-4-amine
• IUPAC Traditional name: N-butyl-6-chloro-N-methylpyrimidin-4-amine
• Synonyms: N-Butyl-6-chloro-N-methyl-4-pyrimidinamine

Database IDs

• MDL Number: MFCD13561816
• PubChem SID: 162053111
• PubChem CID: 53410846

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8993273
• LogD (pH = 7.4): 2.9003446
• Log P: 2.9003577
• Molar Refractivity: 57.2041 cm^3
• Polarizability: 20.825956 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false