6-chloro-N-(3-ethoxypropyl)pyrimidin-4-amine

• ChemBase ID: 49790
• Molecular Formular: C9H14ClN3O
• Molecular Mass: 215.67996
• Monoisotopic Mass: 215.08253976
• SMILES: n1c(cc(nc1)Cl)NCCCOCC
• Canonical SMILES: CCOCCCNc1cc(Cl)ncn1
• InChI: InChI=1S/C9H14ClN3O/c1-2-14-5-3-4-11-9-6-8(10)12-7-13-9/h6-7H,2-5H2,1H3,(H,11,12,13)
• InChIKey: VHWHDUKNLBTFRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-(3-ethoxypropyl)pyrimidin-4-amine
• IUPAC Traditional name: 6-chloro-N-(3-ethoxypropyl)pyrimidin-4-amine
• Synonyms: 6-Chloro-N-(3-ethoxypropyl)-4-pyrimidinamine

Database IDs

• MDL Number: MFCD13562685
• PubChem SID: 162054553
• PubChem CID: 53410275

CALCULATED PROPERTIES

• Acid pKa: 19.891863
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3095683
• LogD (pH = 7.4): 1.3109673
• Log P: 1.3109852
• Molar Refractivity: 59.7532 cm^3
• Polarizability: 21.54992 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false