2-chloro-N,N-dimethyl-5-nitropyrimidin-4-amine

• ChemBase ID: 807580
• Molecular Formular: C6H7ClN4O2
• Molecular Mass: 202.59838
• Monoisotopic Mass: 202.02575316
• SMILES: c1(c(nc(nc1)Cl)N(C)C)[N+](=O)[O-]
• Canonical SMILES: CN(c1nc(Cl)ncc1[N+](=O)[O-])C
• InChI: InChI=1S/C6H7ClN4O2/c1-10(2)5-4(11(12)13)3-8-6(7)9-5/h3H,1-2H3
• InChIKey: WUJAUSCPTXDTTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N,N-dimethyl-5-nitropyrimidin-4-amine
• IUPAC Traditional name: 2-chloro-N,N-dimethyl-5-nitropyrimidin-4-amine
• Synonyms: 2-CHLORO-N,N-DIMETHYL-5-NITROPYRIMIDIN-4-AMINE

Database IDs

• CAS Number: 1131-14-2

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6007713
• LogD (pH = 7.4): 1.6007714
• Log P: 1.6007714
• Molar Refractivity: 49.2835 cm^3
• Polarizability: 17.433329 Å^3
• Polar Surface Area: 72.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%