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

• ChemBase ID: 143794
• Molecular Formular: C6H8ClN3
• Molecular Mass: 157.60082
• Monoisotopic Mass: 157.04067495
• SMILES: Cc1cc(nc(n1)Cl)NC
• Canonical SMILES: CNc1cc(C)nc(n1)Cl
• InChI: InChI=1S/C6H8ClN3/c1-4-3-5(8-2)10-6(7)9-4/h3H,1-2H3,(H,8,9,10)
• InChIKey: MIRJBFZIBXQRLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N,6-dimethylpyrimidin-4-amine
• IUPAC Traditional name: 2-chloro-N,6-dimethylpyrimidin-4-amine
• Synonyms: 2-Chloro-N,6-dimethyl-4-pyrimidinamine; 2-chloro-N,6-dimethyl-4-pyrimidinamine

Database IDs

• CAS Number: 3569-33-3
• MDL Number: MFCD09864578
• PubChem SID: 162238011
• PubChem CID: 19846675

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1533294
• LogD (pH = 7.4): 1.1568466
• Log P: 1.1568916
• Molar Refractivity: 43.3197 cm^3
• Polarizability: 15.313631 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C6H8ClN3

DETAILS

Sigma Aldrich - CBR00058

Other Notes
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