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

• ChemBase ID: 49634
• Molecular Formular: C8H12ClN3O
• Molecular Mass: 201.65338
• Monoisotopic Mass: 201.0668897
• SMILES: n1c(cc(nc1)Cl)NCCCOC
• Canonical SMILES: COCCCNc1cc(Cl)ncn1
• InChI: InChI=1S/C8H12ClN3O/c1-13-4-2-3-10-8-5-7(9)11-6-12-8/h5-6H,2-4H2,1H3,(H,10,11,12)
• InChIKey: UJCCDUAZDDMWBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-(3-methoxypropyl)pyrimidin-4-amine
• IUPAC Traditional name: 6-chloro-N-(3-methoxypropyl)pyrimidin-4-amine
• Synonyms: 6-Chloro-N-(3-methoxypropyl)-4-pyrimidinamine; 6-Chloro-N-(3-Methoxypropyl)pyriMidin-4-aMine

Database IDs

• CAS Number: 941294-46-8
• MDL Number: MFCD09800960
• PubChem SID: 162054397
• PubChem CID: 29919576

CALCULATED PROPERTIES

• Acid pKa: 19.89188
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.95276034
• LogD (pH = 7.4): 0.9541593
• Log P: 0.9541772
• Molar Refractivity: 55.0046 cm^3
• Polarizability: 19.720861 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%