4-chloro-6-methoxy-N,N-dimethylpyrimidin-2-amine

• ChemBase ID: 40752
• Molecular Formular: C7H10ClN3O
• Molecular Mass: 187.6268
• Monoisotopic Mass: 187.05123964
• SMILES: c1(nc(cc(n1)OC)Cl)N(C)C
• Canonical SMILES: COc1cc(Cl)nc(n1)N(C)C
• InChI: InChI=1S/C7H10ClN3O/c1-11(2)7-9-5(8)4-6(10-7)12-3/h4H,1-3H3
• InChIKey: JPMVSOQQUQLZJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-methoxy-N,N-dimethylpyrimidin-2-amine
• IUPAC Traditional name: 4-chloro-6-methoxy-N,N-dimethylpyrimidin-2-amine
• Synonyms: N-(4-Chloro-6-methoxy-2-pyrimidinyl)-N,N-dimethylamine

Database IDs

• CAS Number: 13012-26-5
• MDL Number: MFCD01935946
• PubChem SID: 162045515
• PubChem CID: 737598

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0970454
• LogD (pH = 7.4): 2.0975668
• Log P: 2.0975735
• Molar Refractivity: 49.7397 cm^3
• Polarizability: 17.888638 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139-142°C; 59 - 62 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%