6-chloro-N-propylpyrimidin-4-amine

• ChemBase ID: 49273
• Molecular Formular: C7H10ClN3
• Molecular Mass: 171.6274
• Monoisotopic Mass: 171.05632502
• SMILES: n1c(cc(nc1)Cl)NCCC
• Canonical SMILES: CCCNc1cc(Cl)ncn1
• InChI: InChI=1S/C7H10ClN3/c1-2-3-9-7-4-6(8)10-5-11-7/h4-5H,2-3H2,1H3,(H,9,10,11)
• InChIKey: XWORSYQRPFDXTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-propylpyrimidin-4-amine
• IUPAC Traditional name: 6-chloro-N-propylpyrimidin-4-amine
• Synonyms: 6-Chloro-N-propyl-4-pyrimidinamine; 6-Chloro-N-propylpyrimidin-4-amine; 4-Chloro-6-(propylamino)pyrimidine 97%

Database IDs

• CAS Number: 941294-33-3
• MDL Number: MFCD09475893
• PubChem SID: 162054036
• PubChem CID: 21749034

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8191036
• LogD (pH = 7.4): 1.8205054
• Log P: 1.8205233
• Molar Refractivity: 48.3683 cm^3
• Polarizability: 17.158396 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false